4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

C170H261F3N4O17S9 — CID 157329351

IUPAC4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H41NO3S.C24H32O2S.C23H32O2S.C21H33NO2S.2C21H34O2S.C19H29F3O2S.C17H26N2O2S2/c1-19-18-25(20(2)21(3)28-19)23-15-13-22(14-16-23)12-10-8-7-9-11-17-29(26,27)24(4,5)6;1-24(2,3)27(25,26)17-10-6-4-5-7-12-19-14-11-16-22-21-15-9-8-13-20(21)18-23(19)22;1-23(2,3)26(24,25)19-11-6-4-5-8-12-20-15-17-22(18-16-20)21-13-9-7-10-14-21;1-21(2,3)25(23,24)18-10-6-4-5-7-11-19-12-14-20(15-13-19)22-16-8-9-17-22;1-17-18(14-15-19-12-10-13-20(17)19)11-8-6-5-7-9-16-24(22,23)21(2,3)4;1-21(2,3)24(22,23)17-10-6-4-5-7-12-18-14-11-15-19-13-8-9-16-20(18)19;1-15-14-17(19(20,21)22)12-11-16(15)10-8-6-5-7-9-13-25(23,24)18(2,3)4;1-17(2,3)23(20,21)13-8-6-4-5-7-10-14-11-9-12-15-16(14)19-22-18-15/h13-16,19-21H,7-12,17-18H2,1-6H3;8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3;7,9-10,13-18H,4-6,8,11-12,19H2,1-3H3;8-9,12-15H,4-7,10-11,16-18H2,1-3H3;14-15H,5-13,16H2,1-4H3;11,14-15H,4-10,12-13,16-17H2,1-3H3;11-12,14H,5-10,13H2,1-4H3;9,11-12H,4-8,10,13H2,1-3H3/t19-,20?,21+;;;;;;;/m0......./s1
InChIKeyBFCJXDFLWMGVGG-YIYUAXCMSA-N
MW2978.57 g/mol
LogP42.77
Rot. Bonds67

About 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 157329351) has the molecular formula C170H261F3N4O17S9 and a molecular weight of 2978.57 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID157329351
Molecular FormulaC170H261F3N4O17S9
Molecular Weight2978.57 g/mol
Exact Mass2975.71
IUPAC Name4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H41NO3S.C24H32O2S.C23H32O2S.C21H33NO2S.2C21H34O2S.C19H29F3O2S.C17H26N2O2S2/c1-19-18-25(20(2)21(3)28-19)23-15-13-22(14-16-23)12-10-8-7-9-11-17-29(26,27)24(4,5)6;1-24(2,3)27(25,26)17-10-6-4-5-7-12-19-14-11-16-22-21-15-9-8-13-20(21)18-23(19)22;1-23(2,3)26(24,25)19-11-6-4-5-8-12-20-15-17-22(18-16-20)21-13-9-7-10-14-21;1-21(2,3)25(23,24)18-10-6-4-5-7-11-19-12-14-20(15-13-19)22-16-8-9-17-22;1-17-18(14-15-19-12-10-13-20(17)19)11-8-6-5-7-9-16-24(22,23)21(2,3)4;1-21(2,3)24(22,23)17-10-6-4-5-7-12-18-14-11-15-19-13-8-9-16-20(18)19;1-15-14-17(19(20,21)22)12-11-16(15)10-8-6-5-7-9-13-25(23,24)18(2,3)4;1-17(2,3)23(20,21)13-8-6-4-5-7-10-14-11-9-12-15-16(14)19-22-18-15/h13-16,19-21H,7-12,17-18H2,1-6H3;8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3;7,9-10,13-18H,4-6,8,11-12,19H2,1-3H3;8-9,12-15H,4-7,10-11,16-18H2,1-3H3;14-15H,5-13,16H2,1-4H3;11,14-15H,4-10,12-13,16-17H2,1-3H3;11-12,14H,5-10,13H2,1-4H3;9,11-12H,4-8,10,13H2,1-3H3/t19-,20?,21+;;;;;;;/m0......./s1
InChIKeyBFCJXDFLWMGVGG-YIYUAXCMSA-N
XLogP42.77
TPSA314.61 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds67
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002978.57
LogP ≤ 542.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (CID 157329351) is 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BFCJXDFLWMGVGG-YIYUAXCMSA-N. The full InChI is InChI=1S/C24H41NO3S.C24H32O2S.C23H32O2S.C21H33NO2S.2C21H34O2S.C19H29F3O2S.C17H26N2O2S2/c1-19-18-25(20(2)21(3)28-19)23-15-13-22(14-16-23)12-10-8-7-9-11-17-29(26,27)24(4,5)6;1-24(2,3)27(25,26)17-10-6-4-5-7-12-19-14-11-16-22-21-15-9-8-13-20(21)18-23(19)22;1-23(2,3)26(24,25)19-11-6-4-5-8-12-20-15-17-22(18-16-20)21-13-9-7-10-14-21;1-21(2,3)25(23,24)18-10-6-4-5-7-11-19-12-14-20(15-13-19)22-16-8-9-17-22;1-17-18(14-15-19-12-10-13-20(17)19)11-8-6-5-7-9-16-24(22,23)21(2,3)4;1-21(2,3)24(22,23)17-10-6-4-5-7-12-18-14-11-15-19-13-8-9-16-20(18)19;1-15-14-17(19(20,21)22)12-11-16(15)10-8-6-5-7-9-13-25(23,24)18(2,3)4;1-17(2,3)23(20,21)13-8-6-4-5-7-10-14-11-9-12-15-16(14)19-22-18-15/h13-16,19-21H,7-12,17-18H2,1-6H3;8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3;7,9-10,13-18H,4-6,8,11-12,19H2,1-3H3;8-9,12-15H,4-7,10-11,16-18H2,1-3H3;14-15H,5-13,16H2,1-4H3;11,14-15H,4-10,12-13,16-17H2,1-3H3;11-12,14H,5-10,13H2,1-4H3;9,11-12H,4-8,10,13H2,1-3H3/t19-,20?,21+;;;;;;;/m0......./s1.
What are the key properties of 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 2978.57 g/mol, XLogP of 42.77, 67 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 157329351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).