N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide

C12H18N2O6S — CID 115754543

IUPACN-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O6S/c1-3-4-9(15)8-13-21(18,19)12-6-5-10(20-2)7-11(12)14(16)17/h5-7,9,13,15H,3-4,8H2,1-2H3
InChIKeyLWTWLQQQSCDOMR-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.04
Rot. Bonds8

About N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide

N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 115754543) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID115754543
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O6S/c1-3-4-9(15)8-13-21(18,19)12-6-5-10(20-2)7-11(12)14(16)17/h5-7,9,13,15H,3-4,8H2,1-2H3
InChIKeyLWTWLQQQSCDOMR-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754448
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
N-(4-methoxy-2-nitrophenyl)sulfonylpentanamide
CID 47052146
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide (CID 115754543) is N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide is CCCC(O)CNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is LWTWLQQQSCDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-3-4-9(15)8-13-21(18,19)12-6-5-10(20-2)7-11(12)14(16)17/h5-7,9,13,15H,3-4,8H2,1-2H3.
What are the key properties of N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115754543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).