N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide

C15H16N2O4S — CID 8891186

IUPACN,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O4S/c1-12-6-8-15(9-7-12)22(20,21)16(2)11-13-4-3-5-14(10-13)17(18)19/h3-10H,11H2,1-2H3
InChIKeyPHIZRDPOKONPLA-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.72
Rot. Bonds5

About N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide

N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 8891186) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
PubChem CID8891186
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O4S/c1-12-6-8-15(9-7-12)22(20,21)16(2)11-13-4-3-5-14(10-13)17(18)19/h3-10H,11H2,1-2H3
InChIKeyPHIZRDPOKONPLA-UHFFFAOYSA-N
XLogP2.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.72
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

4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 43995324
N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 70092789
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112769113
(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26253511
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
CID 6360103
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide (CID 8891186) is N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is PHIZRDPOKONPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-12-6-8-15(9-7-12)22(20,21)16(2)11-13-4-3-5-14(10-13)17(18)19/h3-10H,11H2,1-2H3.
What are the key properties of N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 8891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).