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

C28H43NO2S — CID 174138043

IUPACN-[(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
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)N(C)S(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H43NO2S/c1-19-10-12-23-21(18-19)11-13-25-24(23)16-17-28(3)26(14-15-27(25)28)20(2)29(4)32(30,31)22-8-6-5-7-9-22/h5-9,19-21,23-27H,10-18H2,1-4H3/t19-,20+,21+,23-,24?,25+,26?,27?,28+/m0/s1
InChIKeyUUPOSNUJEDKXFU-GLJLKWJMSA-N
MW457.72 g/mol
LogP6.60
Rot. Bonds4

About 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

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 (PubChem CID 174138043) has the molecular formula C28H43NO2S and a molecular weight of 457.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID174138043
Molecular FormulaC28H43NO2S
Molecular Weight457.72 g/mol
Exact Mass457.30
IUPAC NameN-[(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
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)N(C)S(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H43NO2S/c1-19-10-12-23-21(18-19)11-13-25-24(23)16-17-28(3)26(14-15-27(25)28)20(2)29(4)32(30,31)22-8-6-5-7-9-22/h5-9,19-21,23-27H,10-18H2,1-4H3/t19-,20+,21+,23-,24?,25+,26?,27?,28+/m0/s1
InChIKeyUUPOSNUJEDKXFU-GLJLKWJMSA-N
XLogP6.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
3,13-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
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
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
2-[amino(methyl)amino]-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)ethanone
CID 155007150
3-(dimethylamino)-1-[(3S,5R,8R,10S,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]propan-1-one
CID 154969108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)N(C)S(=O)(=O)c4ccccc4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is UUPOSNUJEDKXFU-GLJLKWJMSA-N. The full InChI is InChI=1S/C28H43NO2S/c1-19-10-12-23-21(18-19)11-13-25-24(23)16-17-28(3)26(14-15-27(25)28)20(2)29(4)32(30,31)22-8-6-5-7-9-22/h5-9,19-21,23-27H,10-18H2,1-4H3/t19-,20+,21+,23-,24?,25+,26?,27?,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.72 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174138043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).