3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C13H20BrNO4S — CID 61217996

IUPAC3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO4S/c1-3-4-7-15(8-9-16)20(17,18)11-5-6-13(19-2)12(14)10-11/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyXKZSUWFBPHIHFG-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.24
Rot. Bonds8

About 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 61217996) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID61217996
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO4S/c1-3-4-7-15(8-9-16)20(17,18)11-5-6-13(19-2)12(14)10-11/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyXKZSUWFBPHIHFG-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
CID 50876357
4-bromo-3-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 103834154
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
3-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 102847558
4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034430
2-[(3-bromo-4-methoxyphenyl)sulfonyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 30329804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 61217996) is 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is XKZSUWFBPHIHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-3-4-7-15(8-9-16)20(17,18)11-5-6-13(19-2)12(14)10-11/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 61217996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).