3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide

C15H15ClN2O4S — CID 39984889

IUPAC3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O4S/c1-10-4-3-5-12(6-10)9-17-23(21,22)13-7-14(16)11(2)15(8-13)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyGJFCZUBLBKMSCG-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.34
Rot. Bonds5

About 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide

3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 39984889) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
PubChem CID39984889
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O4S/c1-10-4-3-5-12(6-10)9-17-23(21,22)13-7-14(16)11(2)15(8-13)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyGJFCZUBLBKMSCG-UHFFFAOYSA-N
XLogP3.34
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.34
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-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 55913620
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide (CID 39984889) is 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide is Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is GJFCZUBLBKMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-10-4-3-5-12(6-10)9-17-23(21,22)13-7-14(16)11(2)15(8-13)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 354.82 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 39984889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).