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

C32H49FN2O3S — CID 166768138

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

1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea (PubChem CID 166768138) has the molecular formula C32H49FN2O3S and a molecular weight of 560.82 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
• PubChem CID: 166768138
• Molecular Formula: C32H49FN2O3S
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.34
• IUPAC Name: 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
• SMILES: CC[C@H]1CC2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CCC[C@H](F)[C@@H]12
• InChI: InChI=1S/C32H49FN2O3S/c1-5-22-20-24-26-14-13-25(31(26,3)18-15-27(24)32(4)17-9-12-28(33)29(22)32)21(2)16-19-34-30(36)35-39(37,38)23-10-7-6-8-11-23/h6-8,10-11,21-22,24-29H,5,9,12-20H2,1-4H3,(H2,34,35,36)/t21-,22+,24?,25?,26?,27?,28+,29-,31-,32-/m1/s1
• InChIKey: MPPUIZZOCAFFLE-TVJNIIMZSA-N
• XLogP: 7.33
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea (CID 166768138) is 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea.

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

The canonical SMILES for 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea is CC[C@H]1CC2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CCC[C@H](F)[C@@H]12.

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

The InChIKey is MPPUIZZOCAFFLE-TVJNIIMZSA-N. The full InChI is InChI=1S/C32H49FN2O3S/c1-5-22-20-24-26-14-13-25(31(26,3)18-15-27(24)32(4)17-9-12-28(33)29(22)32)21(2)16-19-34-30(36)35-39(37,38)23-10-7-6-8-11-23/h6-8,10-11,21-22,24-29H,5,9,12-20H2,1-4H3,(H2,34,35,36)/t21-,22+,24?,25?,26?,27?,28+,29-,31-,32-/m1/s1.

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

1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea has a molecular weight of 560.82 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea is sourced from PubChem (CID 166768138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).