N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide

C12H18N2O6S — CID 107319404

IUPACN-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCO
InChIInChI=1S/C12H18N2O6S/c1-20-11-9-10(14(16)17)5-6-12(11)21(18,19)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyROCIXFVEFAXTRA-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.04
Rot. Bonds9

About N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide

N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 107319404) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID107319404
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCO
InChIInChI=1S/C12H18N2O6S/c1-20-11-9-10(14(16)17)5-6-12(11)21(18,19)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyROCIXFVEFAXTRA-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
N-(6-hydroxyhexyl)-2,4-dimethoxybenzenesulfonamide
CID 103918378
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
4-amino-N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106840223
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide (CID 107319404) is N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCO.
What is the InChIKey of N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is ROCIXFVEFAXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-20-11-9-10(14(16)17)5-6-12(11)21(18,19)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3.
What are the key properties of N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide?
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 107319404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).