N-[(3-nitrophenyl)methyl]methanesulfonamide

C8H10N2O4S — CID 47454245

IUPACN-[(3-nitrophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O4S/c1-15(13,14)9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3
InChIKeyXFJSCYKWCVLDLW-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.64
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]methanesulfonamide

N-[(3-nitrophenyl)methyl]methanesulfonamide (PubChem CID 47454245) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]methanesulfonamide
PubChem CID47454245
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC NameN-[(3-nitrophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O4S/c1-15(13,14)9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3
InChIKeyXFJSCYKWCVLDLW-UHFFFAOYSA-N
XLogP0.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.64
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 N-[(3-nitrophenyl)methyl]methanesulfonamide 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

[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium
CID 123326478
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
CID 79923088
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]methanesulfonamide (CID 47454245) is N-[(3-nitrophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]methanesulfonamide?
The InChIKey is XFJSCYKWCVLDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-15(13,14)9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3.
What are the key properties of N-[(3-nitrophenyl)methyl]methanesulfonamide?
N-[(3-nitrophenyl)methyl]methanesulfonamide has a molecular weight of 230.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 47454245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).