N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 104626172

IUPACN-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(2)6-11(15)8-13-20(18,19)12-5-3-4-10(7-12)14(16)17/h3-5,7,9,11,13,15H,6,8H2,1-2H3
InChIKeyMCWUZIGOAFRIJD-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.28
Rot. Bonds7

About N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide

N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide (PubChem CID 104626172) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
PubChem CID104626172
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(2)6-11(15)8-13-20(18,19)12-5-3-4-10(7-12)14(16)17/h3-5,7,9,11,13,15H,6,8H2,1-2H3
InChIKeyMCWUZIGOAFRIJD-UHFFFAOYSA-N
XLogP1.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.28
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'}

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Related Compounds

N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538
N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide
CID 110403448
N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide
CID 90497380
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide
CID 107150845
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide (CID 104626172) is N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide is CC(C)CC(O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide?
The InChIKey is MCWUZIGOAFRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(2)6-11(15)8-13-20(18,19)12-5-3-4-10(7-12)14(16)17/h3-5,7,9,11,13,15H,6,8H2,1-2H3.
What are the key properties of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide?
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 104626172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).