N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide

C12H19NO4S — CID 64913326

IUPACN-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H19NO4S/c1-9-4-5-11(17-3)12(8-9)18(15,16)13-7-6-10(2)14/h4-5,8,10,13-14H,6-7H2,1-3H3
InChIKeyLHRVFJIOUDWQRT-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.05
Rot. Bonds6

About N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide

N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 64913326) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
PubChem CID64913326
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H19NO4S/c1-9-4-5-11(17-3)12(8-9)18(15,16)13-7-6-10(2)14/h4-5,8,10,13-14H,6-7H2,1-3H3
InChIKeyLHRVFJIOUDWQRT-UHFFFAOYSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
5-amino-N-(3-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 64928024
N-(5-hydroxy-3-phenylpentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 121112300
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
CID 90537993
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
diethyl-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]azanium
CID 8511849
2-methoxy-5-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]benzenesulfonamide
CID 113100388

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide (CID 64913326) is N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCC(C)O.
What is the InChIKey of N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is LHRVFJIOUDWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9-4-5-11(17-3)12(8-9)18(15,16)13-7-6-10(2)14/h4-5,8,10,13-14H,6-7H2,1-3H3.
What are the key properties of N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide?
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 273.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 64913326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).