3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide

C13H20BrNO5S — CID 103834939

IUPAC3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO5S/c1-13(16,6-7-19-2)9-15-21(17,18)10-4-5-12(20-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyTWFCEGPGPURWSB-UHFFFAOYSA-N
MW382.28 g/mol
LogP1.52
Rot. Bonds8

About 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide

3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide (PubChem CID 103834939) has the molecular formula C13H20BrNO5S and a molecular weight of 382.28 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
PubChem CID103834939
Molecular FormulaC13H20BrNO5S
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Name3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO5S/c1-13(16,6-7-19-2)9-15-21(17,18)10-4-5-12(20-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyTWFCEGPGPURWSB-UHFFFAOYSA-N
XLogP1.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 103835067
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzamide
CID 103712520
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 104858845
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 106249681
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide
CID 106289688
N-(2-hydroxy-4-methoxy-2-methylbutyl)pyridine-3-sulfonamide
CID 103835036
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide (CID 103834939) is 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide is COCCC(C)(O)CNS(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide?
The InChIKey is TWFCEGPGPURWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO5S/c1-13(16,6-7-19-2)9-15-21(17,18)10-4-5-12(20-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3.
What are the key properties of 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide?
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide has a molecular weight of 382.28 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 103834939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).