1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide

C25H30ClNO3S — CID 155805225

IUPAC1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClNO3S/c1-25-13-12-21-20-9-7-19(28)14-17(20)4-8-22(21)23(25)10-11-24(25)27-31(29,30)15-16-2-5-18(26)6-3-16/h2-3,5-7,9,14,21-24,27-28H,4,8,10-13,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJBFUSIJSXAEMBJ-VAFBSOEGSA-N
MW460.04 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide

1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide (PubChem CID 155805225) has the molecular formula C25H30ClNO3S and a molecular weight of 460.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide
PubChem CID155805225
Molecular FormulaC25H30ClNO3S
Molecular Weight460.04 g/mol
Exact Mass459.16
IUPAC Name1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClNO3S/c1-25-13-12-21-20-9-7-19(28)14-17(20)4-8-22(21)23(25)10-11-24(25)27-31(29,30)15-16-2-5-18(26)6-3-16/h2-3,5-7,9,14,21-24,27-28H,4,8,10-13,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJBFUSIJSXAEMBJ-VAFBSOEGSA-N
XLogP5.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
CID 57401256
4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
CID 57325495
3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
CID 122035866
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
17-(5-hydroxypentylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 85152910
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide (CID 155805225) is 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide?
The InChIKey is JBFUSIJSXAEMBJ-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H30ClNO3S/c1-25-13-12-21-20-9-7-19(28)14-17(20)4-8-22(21)23(25)10-11-24(25)27-31(29,30)15-16-2-5-18(26)6-3-16/h2-3,5-7,9,14,21-24,27-28H,4,8,10-13,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide?
1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide has a molecular weight of 460.04 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide is sourced from PubChem (CID 155805225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).