N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide

C26H38N2O2S — CID 140980277

IUPACN-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H38N2O2S/c1-18-7-10-20(11-8-18)31(29,30)28-27-24-14-13-22-21-12-9-19-6-4-5-16-25(19,2)23(21)15-17-26(22,24)3/h7-8,10-11,19,21-23,28H,4-6,9,12-17H2,1-3H3/t19?,21-,22-,23-,25-,26-/m0/s1
InChIKeyZXLKYQRPXKTWOB-HNUZPVLWSA-N
MW442.67 g/mol
LogP6.06
Rot. Bonds3

About N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide

N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 140980277) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID140980277
Molecular FormulaC26H38N2O2S
Molecular Weight442.67 g/mol
Exact Mass442.27
IUPAC NameN-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H38N2O2S/c1-18-7-10-20(11-8-18)31(29,30)28-27-24-14-13-22-21-12-9-19-6-4-5-16-25(19,2)23(21)15-17-26(22,24)3/h7-8,10-11,19,21-23,28H,4-6,9,12-17H2,1-3H3/t19?,21-,22-,23-,25-,26-/m0/s1
InChIKeyZXLKYQRPXKTWOB-HNUZPVLWSA-N
XLogP6.06
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 99565584
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
CID 124897208
[(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]thiourea
CID 71834069
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
(5R,8S,9R,10S,13S,14S)-N-cyclohexyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124906078
N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
CID 23232654
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612

Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide (CID 140980277) is N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is ZXLKYQRPXKTWOB-HNUZPVLWSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-18-7-10-20(11-8-18)31(29,30)28-27-24-14-13-22-21-12-9-19-6-4-5-16-25(19,2)23(21)15-17-26(22,24)3/h7-8,10-11,19,21-23,28H,4-6,9,12-17H2,1-3H3/t19?,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 442.67 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 140980277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).