N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen

C173H179F2N13O33S3 — CID 159537368

IUPACN-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.CCCC[C@H](CO)NC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.COCC1CCCN1S(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H31N3O4.C31H34N2O5.C30H32N2O6S.C28H29N3O6S.C26H24N2O7S.C25H19F2NO5.5H2/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26;1-3-4-5-25(18-34)32-29(35)22-9-7-21(8-10-22)26-17-24(12-6-20(26)2)33-30(36)31(14-15-31)23-11-13-27-28(16-23)38-19-37-27;1-20-5-9-23(31-29(33)30(13-14-30)22-8-12-27-28(16-22)38-19-37-27)17-26(20)21-6-10-25(11-7-21)39(34,35)32-15-3-4-24(32)18-36-2;1-18-3-7-22(31-27(33)28(11-12-28)21-6-10-25-26(15-21)37-17-36-25)16-24(18)20-4-8-23(9-5-20)38(34,35)30-14-13-29-19(2)32;1-16-2-6-19(13-21(16)17-3-7-20(8-4-17)36(32,33)27-14-24(29)30)28-25(31)26(10-11-26)18-5-9-22-23(12-18)35-15-34-22;1-14-5-7-18(13-19(14)15-3-2-4-16(11-15)22(29)30)28-23(31)24(9-10-24)17-6-8-20-21(12-17)33-25(26,27)32-20;;;;;/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38);6-13,16-17,25,34H,3-5,14-15,18-19H2,1-2H3,(H,32,35)(H,33,36);5-12,16-17,24H,3-4,13-15,18-19H2,1-2H3,(H,31,33);3-10,15-16,30H,11-14,17H2,1-2H3,(H,29,32)(H,31,33);2-9,12-13,27H,10-11,14-15H2,1H3,(H,28,31)(H,29,30);2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30);5*1H/t;25-;;;;;;;;;/m.1........./s1
InChIKeyMDTKKTFBNFYIBO-MBEQQWSESA-N
MW3102.59 g/mol
LogP29.45
Rot. Bonds48

About N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen

N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen (PubChem CID 159537368) has the molecular formula C173H179F2N13O33S3 and a molecular weight of 3102.59 g/mol. Its IUPAC name is N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen
PubChem CID159537368
Molecular FormulaC173H179F2N13O33S3
Molecular Weight3102.59 g/mol
Exact Mass3100.19
IUPAC NameN-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.CCCC[C@H](CO)NC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.COCC1CCCN1S(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H31N3O4.C31H34N2O5.C30H32N2O6S.C28H29N3O6S.C26H24N2O7S.C25H19F2NO5.5H2/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26;1-3-4-5-25(18-34)32-29(35)22-9-7-21(8-10-22)26-17-24(12-6-20(26)2)33-30(36)31(14-15-31)23-11-13-27-28(16-23)38-19-37-27;1-20-5-9-23(31-29(33)30(13-14-30)22-8-12-27-28(16-22)38-19-37-27)17-26(20)21-6-10-25(11-7-21)39(34,35)32-15-3-4-24(32)18-36-2;1-18-3-7-22(31-27(33)28(11-12-28)21-6-10-25-26(15-21)37-17-36-25)16-24(18)20-4-8-23(9-5-20)38(34,35)30-14-13-29-19(2)32;1-16-2-6-19(13-21(16)17-3-7-20(8-4-17)36(32,33)27-14-24(29)30)28-25(31)26(10-11-26)18-5-9-22-23(12-18)35-15-34-22;1-14-5-7-18(13-19(14)15-3-2-4-16(11-15)22(29)30)28-23(31)24(9-10-24)17-6-8-20-21(12-17)33-25(26,27)32-20;;;;;/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38);6-13,16-17,25,34H,3-5,14-15,18-19H2,1-2H3,(H,32,35)(H,33,36);5-12,16-17,24H,3-4,13-15,18-19H2,1-2H3,(H,31,33);3-10,15-16,30H,11-14,17H2,1-2H3,(H,29,32)(H,31,33);2-9,12-13,27H,10-11,14-15H2,1H3,(H,28,31)(H,29,30);2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30);5*1H/t;25-;;;;;;;;;/m.1........./s1
InChIKeyMDTKKTFBNFYIBO-MBEQQWSESA-N
XLogP29.45
TPSA610.54 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms224
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003102.59
LogP ≤ 529.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen?
The IUPAC name of N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen (CID 159537368) is N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen.
What is the SMILES notation for N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen?
The canonical SMILES for N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen is CC(=O)NCCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.CCCC[C@H](CO)NC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.COCC1CCCN1S(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen?
The InChIKey is MDTKKTFBNFYIBO-MBEQQWSESA-N. The full InChI is InChI=1S/C33H31N3O4.C31H34N2O5.C30H32N2O6S.C28H29N3O6S.C26H24N2O7S.C25H19F2NO5.5H2/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26;1-3-4-5-25(18-34)32-29(35)22-9-7-21(8-10-22)26-17-24(12-6-20(26)2)33-30(36)31(14-15-31)23-11-13-27-28(16-23)38-19-37-27;1-20-5-9-23(31-29(33)30(13-14-30)22-8-12-27-28(16-22)38-19-37-27)17-26(20)21-6-10-25(11-7-21)39(34,35)32-15-3-4-24(32)18-36-2;1-18-3-7-22(31-27(33)28(11-12-28)21-6-10-25-26(15-21)37-17-36-25)16-24(18)20-4-8-23(9-5-20)38(34,35)30-14-13-29-19(2)32;1-16-2-6-19(13-21(16)17-3-7-20(8-4-17)36(32,33)27-14-24(29)30)28-25(31)26(10-11-26)18-5-9-22-23(12-18)35-15-34-22;1-14-5-7-18(13-19(14)15-3-2-4-16(11-15)22(29)30)28-23(31)24(9-10-24)17-6-8-20-21(12-17)33-25(26,27)32-20;;;;;/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38);6-13,16-17,25,34H,3-5,14-15,18-19H2,1-2H3,(H,32,35)(H,33,36);5-12,16-17,24H,3-4,13-15,18-19H2,1-2H3,(H,31,33);3-10,15-16,30H,11-14,17H2,1-2H3,(H,29,32)(H,31,33);2-9,12-13,27H,10-11,14-15H2,1H3,(H,28,31)(H,29,30);2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30);5*1H/t;25-;;;;;;;;;/m.1........./s1.
What are the key properties of N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen?
N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen has a molecular weight of 3102.59 g/mol, XLogP of 29.45, 48 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-acetamidoethylsulfamoyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-1-hydroxyhexan-2-yl]benzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]acetic acid;1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen is sourced from PubChem (CID 159537368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).