3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide

C13H20BrNO3S — CID 61060027

IUPAC3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-10(2)7-8-15(3)19(16,17)11-5-6-13(18-4)12(14)9-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyLUPIDUQZVUXVHF-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.12
Rot. Bonds6

About 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide

3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 61060027) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID61060027
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-10(2)7-8-15(3)19(16,17)11-5-6-13(18-4)12(14)9-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyLUPIDUQZVUXVHF-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 115741211
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034430
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 79653090
3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383
3-bromo-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30329135
3-bromo-4-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51889739
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
3-bromo-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652342

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 61060027) is 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is LUPIDUQZVUXVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10(2)7-8-15(3)19(16,17)11-5-6-13(18-4)12(14)9-11/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 61060027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).