3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide

C16H17ClN2O4S — CID 8796570

IUPAC3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O4S/c1-11-6-4-5-7-13(11)10-18(3)24(22,23)14-8-15(17)12(2)16(9-14)19(20)21/h4-9H,10H2,1-3H3
InChIKeyFNGWLKRPKZOCTR-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.69
Rot. Bonds5

About 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide

3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 8796570) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
PubChem CID8796570
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O4S/c1-11-6-4-5-7-13(11)10-18(3)24(22,23)14-8-15(17)12(2)16(9-14)19(20)21/h4-9H,10H2,1-3H3
InChIKeyFNGWLKRPKZOCTR-UHFFFAOYSA-N
XLogP3.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.69
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

3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide (CID 8796570) is 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide is Cc1ccccc1CN(C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is FNGWLKRPKZOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-11-6-4-5-7-13(11)10-18(3)24(22,23)14-8-15(17)12(2)16(9-14)19(20)21/h4-9H,10H2,1-3H3.
What are the key properties of 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide?
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 368.84 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8796570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).