2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide

C23H30N2O4S2 — CID 11576275

IUPAC2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide
SMILESC=CCN([C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H30N2O4S2/c1-4-17-25(31(28,29)23-16-10-6-12-19(23)3)21-14-8-7-13-20(21)24-30(26,27)22-15-9-5-11-18(22)2/h4-6,9-12,15-16,20-21,24H,1,7-8,13-14,17H2,2-3H3/t20-,21+/m1/s1
InChIKeyCASXMAAPGVYIHG-RTWAWAEBSA-N
MW462.64 g/mol
LogP3.77
Rot. Bonds8

About 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide

2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide (PubChem CID 11576275) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide
PubChem CID11576275
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide
SMILESC=CCN([C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H30N2O4S2/c1-4-17-25(31(28,29)23-16-10-6-12-19(23)3)21-14-8-7-13-20(21)24-30(26,27)22-15-9-5-11-18(22)2/h4-6,9-12,15-16,20-21,24H,1,7-8,13-14,17H2,2-3H3/t20-,21+/m1/s1
InChIKeyCASXMAAPGVYIHG-RTWAWAEBSA-N
XLogP3.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-[bis(prop-2-enyl)amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 101206913
N-[2-[cyclopentyl(methylsulfonyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 113065789
N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
CID 102873632
2-[cyclopentyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 60950243
N-cyclopropyl-N-prop-2-enylnaphthalene-1-sulfonamide
CID 115887203
N-(2-methoxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
CID 103340514
N-[2-(N,4-dimethylanilino)cyclohexyl]benzenesulfonamide
CID 23604948
N-[2-(aminomethyl)cyclohexyl]-2-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 120711198
N-[(1S,2R)-2-[benzyl(ethyl)amino]cyclohexyl]benzenesulfonamide
CID 92701825
N-cyclopent-3-en-1-yl-2-methylbenzenesulfonamide
CID 115695655
N-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]cyclohexyl]isoquinoline-5-sulfonamide
CID 67873381
5-bromo-N-cyclopentyl-4-methyl-N-prop-2-enylthiophene-2-sulfonamide
CID 79994736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide (CID 11576275) is 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide is C=CCN([C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide?
The InChIKey is CASXMAAPGVYIHG-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-4-17-25(31(28,29)23-16-10-6-12-19(23)3)21-14-8-7-13-20(21)24-30(26,27)22-15-9-5-11-18(22)2/h4-6,9-12,15-16,20-21,24H,1,7-8,13-14,17H2,2-3H3/t20-,21+/m1/s1.
What are the key properties of 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide?
2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide has a molecular weight of 462.64 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R,2S)-2-[(2-methylphenyl)sulfonyl-prop-2-enylamino]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11576275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).