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

C32H47F2NO3S — CID 122664826

IUPAC(4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cc(F)ccc4F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C32H47F2NO3S/c1-5-21-18-23-26-12-11-24(32(26,4)17-15-27(23)31(3)16-7-6-8-25(21)31)20(2)9-14-30(36)35-39(37,38)29-19-22(33)10-13-28(29)34/h10,13,19-21,23-27H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/t20-,21+,23?,24-,25+,26?,27?,31+,32-/m1/s1
InChIKeyUPBNMNXFNLOILS-NTPXCOSDSA-N
MW563.80 g/mol
LogP7.87
Rot. Bonds7

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

(4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 122664826) has the molecular formula C32H47F2NO3S and a molecular weight of 563.80 g/mol. Its IUPAC name is (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID122664826
Molecular FormulaC32H47F2NO3S
Molecular Weight563.80 g/mol
Exact Mass563.32
IUPAC Name(4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cc(F)ccc4F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C32H47F2NO3S/c1-5-21-18-23-26-12-11-24(32(26,4)17-15-27(23)31(3)16-7-6-8-25(21)31)20(2)9-14-30(36)35-39(37,38)29-19-22(33)10-13-28(29)34/h10,13,19-21,23-27H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/t20-,21+,23?,24-,25+,26?,27?,31+,32-/m1/s1
InChIKeyUPBNMNXFNLOILS-NTPXCOSDSA-N
XLogP7.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 122664826) is (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cc(F)ccc4F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is UPBNMNXFNLOILS-NTPXCOSDSA-N. The full InChI is InChI=1S/C32H47F2NO3S/c1-5-21-18-23-26-12-11-24(32(26,4)17-15-27(23)31(3)16-7-6-8-25(21)31)20(2)9-14-30(36)35-39(37,38)29-19-22(33)10-13-28(29)34/h10,13,19-21,23-27H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/t20-,21+,23?,24-,25+,26?,27?,31+,32-/m1/s1.
What are the key properties of (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 563.80 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,5-difluorophenyl)sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 122664826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).