N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide

C27H41NO2S — CID 174138035

IUPACN-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@H](C)NS(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H41NO2S/c1-18-9-11-22-20(17-18)10-12-24-23(22)15-16-27(3)25(13-14-26(24)27)19(2)28-31(29,30)21-7-5-4-6-8-21/h4-8,18-20,22-26,28H,9-17H2,1-3H3/t18-,19-,20+,22-,23?,24+,25?,26?,27+/m0/s1
InChIKeyKQBJWRJQHSYGHG-TXNYYQJSSA-N
MW443.70 g/mol
LogP6.26
Rot. Bonds4

About N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide

N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide (PubChem CID 174138035) has the molecular formula C27H41NO2S and a molecular weight of 443.70 g/mol. Its IUPAC name is N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
PubChem CID174138035
Molecular FormulaC27H41NO2S
Molecular Weight443.70 g/mol
Exact Mass443.29
IUPAC NameN-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@H](C)NS(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H41NO2S/c1-18-9-11-22-20(17-18)10-12-24-23(22)15-16-27(3)25(13-14-26(24)27)19(2)28-31(29,30)21-7-5-4-6-8-21/h4-8,18-20,22-26,28H,9-17H2,1-3H3/t18-,19-,20+,22-,23?,24+,25?,26?,27+/m0/s1
InChIKeyKQBJWRJQHSYGHG-TXNYYQJSSA-N
XLogP6.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(1R)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-N-methylbenzenesulfonamide
CID 174138043
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
4-[1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethylamino]benzonitrile
CID 146659464
N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylbenzenesulfonamide
CID 146628493
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
CID 155752593
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide (CID 174138035) is N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide is C[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@H](C)NS(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide?
The InChIKey is KQBJWRJQHSYGHG-TXNYYQJSSA-N. The full InChI is InChI=1S/C27H41NO2S/c1-18-9-11-22-20(17-18)10-12-24-23(22)15-16-27(3)25(13-14-26(24)27)19(2)28-31(29,30)21-7-5-4-6-8-21/h4-8,18-20,22-26,28H,9-17H2,1-3H3/t18-,19-,20+,22-,23?,24+,25?,26?,27+/m0/s1.
What are the key properties of N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide?
N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide has a molecular weight of 443.70 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 174138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).