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

C32H50ClNO4S — CID 145177812

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

3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (PubChem CID 145177812) has the molecular formula C32H50ClNO4S and a molecular weight of 580.28 g/mol. Its IUPAC name is 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
• PubChem CID: 145177812
• Molecular Formula: C32H50ClNO4S
• Molecular Weight: 580.28 g/mol
• Exact Mass: 579.31
• IUPAC Name: 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2C(CCC3(C)[C@@H]([C@@H](C)CCCNS(=O)(=O)c4cccc(Cl)c4)CC[C@@H]23)C2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C32H50ClNO4S/c1-5-24-28-19-22(35)13-15-32(28,4)27-14-16-31(3)25(11-12-26(31)29(27)30(24)36)20(2)8-7-17-34-39(37,38)23-10-6-9-21(33)18-23/h6,9-10,18,20,22,24-30,34-36H,5,7-8,11-17,19H2,1-4H3/t20-,22+,24+,25+,26-,27?,28-,29-,30+,31?,32?/m0/s1
• InChIKey: IJPYKSZEBXNRRJ-LAQPGJBQSA-N
• XLogP: 6.66
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.28
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (CID 145177812) is 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is CC[C@H]1[C@@H](O)[C@@H]2C(CCC3(C)[C@@H]([C@@H](C)CCCNS(=O)(=O)c4cccc(Cl)c4)CC[C@@H]23)C2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?

The InChIKey is IJPYKSZEBXNRRJ-LAQPGJBQSA-N. The full InChI is InChI=1S/C32H50ClNO4S/c1-5-24-28-19-22(35)13-15-32(28,4)27-14-16-31(3)25(11-12-26(31)29(27)30(24)36)20(2)8-7-17-34-39(37,38)23-10-6-9-21(33)18-23/h6,9-10,18,20,22,24-30,34-36H,5,7-8,11-17,19H2,1-4H3/t20-,22+,24+,25+,26-,27?,28-,29-,30+,31?,32?/m0/s1.

What are the key properties of 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?

3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide has a molecular weight of 580.28 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is sourced from PubChem (CID 145177812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).