N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide

C12H19NO5S — CID 64912067

IUPACN-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCC(C)O)c1
InChIInChI=1S/C12H19NO5S/c1-9(14)6-7-13-19(15,16)12-8-10(17-2)4-5-11(12)18-3/h4-5,8-9,13-14H,6-7H2,1-3H3
InChIKeyMDQPUIQPFYKFSI-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.75
Rot. Bonds7

About N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide

N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 64912067) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
PubChem CID64912067
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC NameN-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCC(C)O)c1
InChIInChI=1S/C12H19NO5S/c1-9(14)6-7-13-19(15,16)12-8-10(17-2)4-5-11(12)18-3/h4-5,8-9,13-14H,6-7H2,1-3H3
InChIKeyMDQPUIQPFYKFSI-UHFFFAOYSA-N
XLogP0.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
5-amino-N-(3-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 64928024
N-(2,3-dihydroxypropyl)-2,5-dimethoxybenzenesulfonamide
CID 66175426
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)acetamide
CID 112995202
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664736
2,5-dimethoxy-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 46633637
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
N-[2-(4-aminophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 120715614
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
2,5-dimethoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721113

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide (CID 64912067) is N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCC(C)O)c1.
What is the InChIKey of N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is MDQPUIQPFYKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-9(14)6-7-13-19(15,16)12-8-10(17-2)4-5-11(12)18-3/h4-5,8-9,13-14H,6-7H2,1-3H3.
What are the key properties of N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide?
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 289.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 64912067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).