2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide

C14H20N2O4S — CID 7798978

IUPAC2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-4-6-13(10)15-21(19,20)14-9-12(16(17)18)8-7-11(14)2/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m1/s1
InChIKeyVRNLPPIGDIYAEJ-MFKMUULPSA-N
MW312.39 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide

2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide (PubChem CID 7798978) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
PubChem CID7798978
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-4-6-13(10)15-21(19,20)14-9-12(16(17)18)8-7-11(14)2/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m1/s1
InChIKeyVRNLPPIGDIYAEJ-MFKMUULPSA-N
XLogP2.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
N-cyclopentyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 83228763
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
4,5-dichloro-2-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 39116281
2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
CID 8721914
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
2-methoxy-4,5-dimethyl-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2984852
2,5-dibromo-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 81435568
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide (CID 7798978) is 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide?
The InChIKey is VRNLPPIGDIYAEJ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-5-3-4-6-13(10)15-21(19,20)14-9-12(16(17)18)8-7-11(14)2/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7798978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).