2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide

C21H20N2O4S — CID 92679163

IUPAC2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([C@@H](NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-8-11-18(12-9-15)21(17-6-4-3-5-7-17)22-28(26,27)20-14-19(23(24)25)13-10-16(20)2/h3-14,21-22H,1-2H3/t21-/m0/s1
InChIKeyLVNXUVPZQMQKBU-NRFANRHFSA-N
MW396.47 g/mol
LogP4.28
Rot. Bonds6

About 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide

2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide (PubChem CID 92679163) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
PubChem CID92679163
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([C@@H](NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-8-11-18(12-9-15)21(17-6-4-3-5-7-17)22-28(26,27)20-14-19(23(24)25)13-10-16(20)2/h3-14,21-22H,1-2H3/t21-/m0/s1
InChIKeyLVNXUVPZQMQKBU-NRFANRHFSA-N
XLogP4.28
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.28
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-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42929072
2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 52909030
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-benzhydryl-2,4-dimethylbenzenesulfonamide
CID 19681706
4-fluoro-2-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 100691319
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2,5-dichloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 94015794
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide (CID 92679163) is 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide is Cc1ccc([C@@H](NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The InChIKey is LVNXUVPZQMQKBU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-8-11-18(12-9-15)21(17-6-4-3-5-7-17)22-28(26,27)20-14-19(23(24)25)13-10-16(20)2/h3-14,21-22H,1-2H3/t21-/m0/s1.
What are the key properties of 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 92679163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).