4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide

C33H35F5N2O4S — CID 53345705

IUPAC4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide
SMILESC[C@]12C[C@H](c3ccc(CNc4ccc(S(N)(=O)=O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H35F5N2O4S/c1-30-17-27(20-4-2-19(3-5-20)18-40-22-7-10-24(11-8-22)45(39,43)44)29-25-13-9-23(41)16-21(25)6-12-26(29)28(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-5,7-8,10-11,16,26-28,40,42H,6,9,12-15,17-18H2,1H3,(H2,39,43,44)/t26?,27-,28?,30+,31+/m1/s1
InChIKeyKCEOSQDQMKAUDI-MUDKOERHSA-N
MW650.71 g/mol
LogP6.77
Rot. Bonds6

About 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide

4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide (PubChem CID 53345705) has the molecular formula C33H35F5N2O4S and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide
PubChem CID53345705
Molecular FormulaC33H35F5N2O4S
Molecular Weight650.71 g/mol
Exact Mass650.22
IUPAC Name4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide
SMILESC[C@]12C[C@H](c3ccc(CNc4ccc(S(N)(=O)=O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H35F5N2O4S/c1-30-17-27(20-4-2-19(3-5-20)18-40-22-7-10-24(11-8-22)45(39,43)44)29-25-13-9-23(41)16-21(25)6-12-26(29)28(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-5,7-8,10-11,16,26-28,40,42H,6,9,12-15,17-18H2,1H3,(H2,39,43,44)/t26?,27-,28?,30+,31+/m1/s1
InChIKeyKCEOSQDQMKAUDI-MUDKOERHSA-N
XLogP6.77
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]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-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide (CID 53345705) is 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide is C[C@]12C[C@H](c3ccc(CNc4ccc(S(N)(=O)=O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide?
The InChIKey is KCEOSQDQMKAUDI-MUDKOERHSA-N. The full InChI is InChI=1S/C33H35F5N2O4S/c1-30-17-27(20-4-2-19(3-5-20)18-40-22-7-10-24(11-8-22)45(39,43)44)29-25-13-9-23(41)16-21(25)6-12-26(29)28(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-5,7-8,10-11,16,26-28,40,42H,6,9,12-15,17-18H2,1H3,(H2,39,43,44)/t26?,27-,28?,30+,31+/m1/s1.
What are the key properties of 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide?
4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide has a molecular weight of 650.71 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 53345705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).