3-(nitromethyl)-N-phenylbenzenesulfonamide

C13H12N2O4S — CID 150680558

IUPAC3-(nitromethyl)-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])Cc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C13H12N2O4S/c16-15(17)10-11-5-4-8-13(9-11)20(18,19)14-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyJHTUWXKTBDXBNJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.26
Rot. Bonds5

About 3-(nitromethyl)-N-phenylbenzenesulfonamide

3-(nitromethyl)-N-phenylbenzenesulfonamide (PubChem CID 150680558) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(nitromethyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(nitromethyl)-N-phenylbenzenesulfonamide
PubChem CID150680558
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-(nitromethyl)-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])Cc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C13H12N2O4S/c16-15(17)10-11-5-4-8-13(9-11)20(18,19)14-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyJHTUWXKTBDXBNJ-UHFFFAOYSA-N
XLogP2.26
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.26
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'}

Analyze 3-(nitromethyl)-N-phenylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N,3-diphenylbenzenesulfonamide
CID 54513984
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide
CID 123254943
3-formyl-N-phenylbenzenesulfonamide
CID 22601475
N-[3-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 51097761
N-(3-propylphenyl)benzenesulfonamide
CID 71064838

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(nitromethyl)-N-phenylbenzenesulfonamide (CID 150680558) is 3-(nitromethyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(nitromethyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(nitromethyl)-N-phenylbenzenesulfonamide is O=[N+]([O-])Cc1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-(nitromethyl)-N-phenylbenzenesulfonamide?
The InChIKey is JHTUWXKTBDXBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-15(17)10-11-5-4-8-13(9-11)20(18,19)14-12-6-2-1-3-7-12/h1-9,14H,10H2.
What are the key properties of 3-(nitromethyl)-N-phenylbenzenesulfonamide?
3-(nitromethyl)-N-phenylbenzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 150680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).