N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide

C16H18N2O5S — CID 572633

IUPACN-(2-butoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCCCOc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-2-3-11-23-16-10-5-4-9-15(16)17-24(21,22)14-8-6-7-13(12-14)18(19)20/h4-10,12,17H,2-3,11H2,1H3
InChIKeyCVZBFXJDRZHTMC-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.57
Rot. Bonds8

About N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide

N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 572633) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-butoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID572633
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-(2-butoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCCCOc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-2-3-11-23-16-10-5-4-9-15(16)17-24(21,22)14-8-6-7-13(12-14)18(19)20/h4-10,12,17H,2-3,11H2,1H3
InChIKeyCVZBFXJDRZHTMC-UHFFFAOYSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-butoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide (CID 572633) is N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide is CCCCOc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is CVZBFXJDRZHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-3-11-23-16-10-5-4-9-15(16)17-24(21,22)14-8-6-7-13(12-14)18(19)20/h4-10,12,17H,2-3,11H2,1H3.
What are the key properties of N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide?
N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 572633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).