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

C28H44N2O2S — CID 67896258

IUPAC4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCN(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44N2O2S/c1-27-17-5-4-6-21(27)9-12-23-24-13-14-26(28(24,2)18-15-25(23)27)30(3)19-16-20-7-10-22(11-8-20)33(29,31)32/h7-8,10-11,21,23-26H,4-6,9,12-19H2,1-3H3,(H2,29,31,32)/t21-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyXGZOHTMEXNAQIK-CVSBKWFLSA-N
MW472.74 g/mol
LogP5.61
Rot. Bonds5

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

4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide (PubChem CID 67896258) has the molecular formula C28H44N2O2S and a molecular weight of 472.74 g/mol. Its IUPAC name is 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide
PubChem CID67896258
Molecular FormulaC28H44N2O2S
Molecular Weight472.74 g/mol
Exact Mass472.31
IUPAC Name4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCN(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44N2O2S/c1-27-17-5-4-6-21(27)9-12-23-24-13-14-26(28(24,2)18-15-25(23)27)30(3)19-16-20-7-10-22(11-8-20)33(29,31)32/h7-8,10-11,21,23-26H,4-6,9,12-19H2,1-3H3,(H2,29,31,32)/t21-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyXGZOHTMEXNAQIK-CVSBKWFLSA-N
XLogP5.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide (CID 67896258) is 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide is CN(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide?
The InChIKey is XGZOHTMEXNAQIK-CVSBKWFLSA-N. The full InChI is InChI=1S/C28H44N2O2S/c1-27-17-5-4-6-21(27)9-12-23-24-13-14-26(28(24,2)18-15-25(23)27)30(3)19-16-20-7-10-22(11-8-20)33(29,31)32/h7-8,10-11,21,23-26H,4-6,9,12-19H2,1-3H3,(H2,29,31,32)/t21-,23+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide?
4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide has a molecular weight of 472.74 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67896258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).