4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 61067946

IUPAC4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(2)6-7-13(3)20(18,19)10-4-5-12(15)11(8-10)14(16)17/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIEUWHRJNOWUMNZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.97
Rot. Bonds6

About 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide (PubChem CID 61067946) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
PubChem CID61067946
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(2)6-7-13(3)20(18,19)10-4-5-12(15)11(8-10)14(16)17/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIEUWHRJNOWUMNZ-UHFFFAOYSA-N
XLogP1.97
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 107481597
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
5-amino-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80746926
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide (CID 61067946) is 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide is CC(C)CCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The InChIKey is IEUWHRJNOWUMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(2)6-7-13(3)20(18,19)10-4-5-12(15)11(8-10)14(16)17/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61067946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).