4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide

C10H13ClN2O4S — CID 63203202

IUPAC4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(Cl)C(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-6(7(2)11)9-4-3-8(18(12,16)17)5-10(9)13(14)15/h3-7H,1-2H3,(H2,12,16,17)
InChIKeyWEMPYTFOKYGYAU-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.97
Rot. Bonds4

About 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide

4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 63203202) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID63203202
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(Cl)C(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-6(7(2)11)9-4-3-8(18(12,16)17)5-10(9)13(14)15/h3-7H,1-2H3,(H2,12,16,17)
InChIKeyWEMPYTFOKYGYAU-UHFFFAOYSA-N
XLogP1.97
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide 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-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
3-(4-iodo-2-nitrophenyl)butan-2-amine
CID 66080762
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide (CID 63203202) is 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide is CC(Cl)C(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is WEMPYTFOKYGYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-6(7(2)11)9-4-3-8(18(12,16)17)5-10(9)13(14)15/h3-7H,1-2H3,(H2,12,16,17).
What are the key properties of 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide?
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 292.74 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63203202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).