N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide

C11H16N2O5S — CID 64910826

IUPACN-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-8-3-4-10(7-11(8)13(15)16)19(17,18)12-6-5-9(2)14/h3-4,7,9,12,14H,5-6H2,1-2H3
InChIKeyQCSLCASVANBTRW-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.95
Rot. Bonds6

About N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide

N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 64910826) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID64910826
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC NameN-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-8-3-4-10(7-11(8)13(15)16)19(17,18)12-6-5-9(2)14/h3-4,7,9,12,14H,5-6H2,1-2H3
InChIKeyQCSLCASVANBTRW-UHFFFAOYSA-N
XLogP0.95
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-hydroxybutyl)-4-methyl-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-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119972738
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide (CID 64910826) is N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QCSLCASVANBTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8-3-4-10(7-11(8)13(15)16)19(17,18)12-6-5-9(2)14/h3-4,7,9,12,14H,5-6H2,1-2H3.
What are the key properties of N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64910826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).