4-nitro-N-pentan-3-ylbenzenesulfonamide

C11H16N2O4S — CID 885109

IUPAC4-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4S/c1-3-9(4-2)12-18(16,17)11-7-5-10(6-8-11)13(14)15/h5-9,12H,3-4H2,1-2H3
InChIKeyRMGPRSHBBZJMDG-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.06
Rot. Bonds6

About 4-nitro-N-pentan-3-ylbenzenesulfonamide

4-nitro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 885109) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-nitro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-pentan-3-ylbenzenesulfonamide
PubChem CID885109
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4S/c1-3-9(4-2)12-18(16,17)11-7-5-10(6-8-11)13(14)15/h5-9,12H,3-4H2,1-2H3
InChIKeyRMGPRSHBBZJMDG-UHFFFAOYSA-N
XLogP2.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.06
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 4-nitro-N-pentan-3-ylbenzenesulfonamide 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

N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
2-hydrazinyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 43325303
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
4-(pentan-3-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958116
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 4-nitro-N-pentan-3-ylbenzenesulfonamide (CID 885109) is 4-nitro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-nitro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 4-nitro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is RMGPRSHBBZJMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-9(4-2)12-18(16,17)11-7-5-10(6-8-11)13(14)15/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 4-nitro-N-pentan-3-ylbenzenesulfonamide?
4-nitro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 272.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 885109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).