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

C12H18N2O6S — CID 115754448

IUPACN-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O6S/c1-3-4-10(15)8-13-21(18,19)12-6-5-9(14(16)17)7-11(12)20-2/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyIYSZNOKPZVYXDB-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.04
Rot. Bonds8

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

N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 115754448) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID115754448
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O6S/c1-3-4-10(15)8-13-21(18,19)12-6-5-9(14(16)17)7-11(12)20-2/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyIYSZNOKPZVYXDB-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)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
5-amino-N-(2-hydroxypentyl)-2,4-dimethoxybenzenesulfonamide
CID 102946119
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide (CID 115754448) is N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide is CCCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is IYSZNOKPZVYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-3-4-10(15)8-13-21(18,19)12-6-5-9(14(16)17)7-11(12)20-2/h5-7,10,13,15H,3-4,8H2,1-2H3.
What are the key properties of N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
N-(2-hydroxypentyl)-2-methoxy-4-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)-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115754448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).