N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide

C14H13ClN2O4S — CID 99841938

IUPACN-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-10-6-7-11(9-14(10)15)16(2)22(20,21)13-5-3-4-12(8-13)17(18)19/h3-9H,1-2H3
InChIKeyFQCUOEKLHCMASC-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.38
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide

N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 99841938) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID99841938
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC NameN-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-10-6-7-11(9-14(10)15)16(2)22(20,21)13-5-3-4-12(8-13)17(18)19/h3-9H,1-2H3
InChIKeyFQCUOEKLHCMASC-UHFFFAOYSA-N
XLogP3.38
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 5263628
N-(3-chloro-5-nitrophenyl)-N-methylbenzenesulfonamide
CID 23206341
3-chloro-N,4-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)benzenesulfonamide
CID 110869450
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide (CID 99841938) is N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FQCUOEKLHCMASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-10-6-7-11(9-14(10)15)16(2)22(20,21)13-5-3-4-12(8-13)17(18)19/h3-9H,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 99841938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).