N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide

C157H182F5N19O24S6 — CID 162053680

IUPACN-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21.O=C(NC1=N[C@@H]2CCc3cc(F)c(F)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(NC1=N[C@@H]2CCc3cc(F)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.O=C(NC1=N[C@@H]2CCc3ccccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H33N3O4S.C26H28F2N4O5S.C26H29F2N3O3S.C26H30FN3O5S.C26H31N3O4S.C26H31N3O3S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22;27-20-11-17-9-10-22-19(18(17)12-21(20)28)13-25(30-22)31-26(33)16-7-5-15(6-8-16)14-29-38(36,37)24-4-2-1-3-23(24)32(34)35;27-19-10-11-20-18(13-19)9-12-23-21(20)14-25(30-23)31-26(32)17-7-5-16(6-8-17)15-29-35(33,34)24-4-2-1-3-22(24)28;27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25;30-20-11-12-22-19(14-20)10-13-24-23(22)15-25(28-24)29-26(31)18-8-6-17(7-9-18)16-27-34(32,33)21-4-2-1-3-5-21;30-26(29-25-16-23-22-9-5-4-6-19(22)14-15-24(23)28-25)20-12-10-18(11-13-20)17-27-33(31,32)21-7-2-1-3-8-21/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31);1-4,11-12,15-16,19,22,29H,5-10,13-14H2,(H,30,31,33);1-4,10-11,13,16-17,21,23,29H,5-9,12,14-15H2,(H,30,31,32);1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33);1-5,11-12,14,17-18,23-24,27,30H,6-10,13,15-16H2,(H,28,29,31);1-9,18,20,23-24,27H,10-17H2,(H,28,29,30)/t18?,19?,24-,25+;15?,16?,19-,22+;16?,17?,21-,23+;15?,16?,19-,21+;17?,18?,23-,24+;18?,20?,23-,24+/m000000/s1
InChIKeyYYWRHQIZPMAEJK-OLCYVTDSSA-N
MW3006.68 g/mol
LogP22.46
Rot. Bonds32

About N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide

N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide (PubChem CID 162053680) has the molecular formula C157H182F5N19O24S6 and a molecular weight of 3006.68 g/mol. Its IUPAC name is N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide
PubChem CID162053680
Molecular FormulaC157H182F5N19O24S6
Molecular Weight3006.68 g/mol
Exact Mass3004.18
IUPAC NameN-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21.O=C(NC1=N[C@@H]2CCc3cc(F)c(F)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(NC1=N[C@@H]2CCc3cc(F)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.O=C(NC1=N[C@@H]2CCc3ccccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H33N3O4S.C26H28F2N4O5S.C26H29F2N3O3S.C26H30FN3O5S.C26H31N3O4S.C26H31N3O3S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22;27-20-11-17-9-10-22-19(18(17)12-21(20)28)13-25(30-22)31-26(33)16-7-5-15(6-8-16)14-29-38(36,37)24-4-2-1-3-23(24)32(34)35;27-19-10-11-20-18(13-19)9-12-23-21(20)14-25(30-23)31-26(32)17-7-5-16(6-8-17)15-29-35(33,34)24-4-2-1-3-22(24)28;27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25;30-20-11-12-22-19(14-20)10-13-24-23(22)15-25(28-24)29-26(31)18-8-6-17(7-9-18)16-27-34(32,33)21-4-2-1-3-5-21;30-26(29-25-16-23-22-9-5-4-6-19(22)14-15-24(23)28-25)20-12-10-18(11-13-20)17-27-33(31,32)21-7-2-1-3-8-21/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31);1-4,11-12,15-16,19,22,29H,5-10,13-14H2,(H,30,31,33);1-4,10-11,13,16-17,21,23,29H,5-9,12,14-15H2,(H,30,31,32);1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33);1-5,11-12,14,17-18,23-24,27,30H,6-10,13,15-16H2,(H,28,29,31);1-9,18,20,23-24,27H,10-17H2,(H,28,29,30)/t18?,19?,24-,25+;15?,16?,19-,22+;16?,17?,21-,23+;15?,16?,19-,21+;17?,18?,23-,24+;18?,20?,23-,24+/m000000/s1
InChIKeyYYWRHQIZPMAEJK-OLCYVTDSSA-N
XLogP22.46
TPSA638.84 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003006.68
LogP ≤ 522.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[[4-[[[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
CID 59978945
N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
CID 86596987
2-amino-6-(benzenesulfonamido)-N-[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;2-amino-6-(benzenesulfonamido)-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;bis(2-amino-6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;N-[5-amino-6-[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]benzenesulfonamide
CID 157366781
N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20637775
4-(benzenesulfonamidomethyl)-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 5323358
4-(benzenesulfonamidomethyl)-N-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 11327244
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124650011
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649627

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide (CID 162053680) is N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide is COc1ccc2c(c1)CC[C@H]1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21.O=C(NC1=N[C@@H]2CCc3cc(F)c(F)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(NC1=N[C@@H]2CCc3cc(F)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.O=C(NC1=N[C@@H]2CCc3ccccc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide?
The InChIKey is YYWRHQIZPMAEJK-OLCYVTDSSA-N. The full InChI is InChI=1S/C27H33N3O4S.C26H28F2N4O5S.C26H29F2N3O3S.C26H30FN3O5S.C26H31N3O4S.C26H31N3O3S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22;27-20-11-17-9-10-22-19(18(17)12-21(20)28)13-25(30-22)31-26(33)16-7-5-15(6-8-16)14-29-38(36,37)24-4-2-1-3-23(24)32(34)35;27-19-10-11-20-18(13-19)9-12-23-21(20)14-25(30-23)31-26(32)17-7-5-16(6-8-17)15-29-35(33,34)24-4-2-1-3-22(24)28;27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25;30-20-11-12-22-19(14-20)10-13-24-23(22)15-25(28-24)29-26(31)18-8-6-17(7-9-18)16-27-34(32,33)21-4-2-1-3-5-21;30-26(29-25-16-23-22-9-5-4-6-19(22)14-15-24(23)28-25)20-12-10-18(11-13-20)17-27-33(31,32)21-7-2-1-3-8-21/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31);1-4,11-12,15-16,19,22,29H,5-10,13-14H2,(H,30,31,33);1-4,10-11,13,16-17,21,23,29H,5-9,12,14-15H2,(H,30,31,32);1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33);1-5,11-12,14,17-18,23-24,27,30H,6-10,13,15-16H2,(H,28,29,31);1-9,18,20,23-24,27H,10-17H2,(H,28,29,30)/t18?,19?,24-,25+;15?,16?,19-,22+;16?,17?,21-,23+;15?,16?,19-,21+;17?,18?,23-,24+;18?,20?,23-,24+/m000000/s1.
What are the key properties of N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide?
N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide has a molecular weight of 3006.68 g/mol, XLogP of 22.46, 32 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide;N-[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162053680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).