4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid

C11H12BrCl2NO4S — CID 80540502

IUPAC4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrCl2NO4S/c1-6(11(16)17)2-3-15-20(18,19)10-8(13)4-7(12)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyLRQTWWJIRQDUIO-UHFFFAOYSA-N
MW405.10 g/mol
LogP3.14
Rot. Bonds6

About 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid

4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540502) has the molecular formula C11H12BrCl2NO4S and a molecular weight of 405.10 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540502
Molecular FormulaC11H12BrCl2NO4S
Molecular Weight405.10 g/mol
Exact Mass402.90
IUPAC Name4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrCl2NO4S/c1-6(11(16)17)2-3-15-20(18,19)10-8(13)4-7(12)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyLRQTWWJIRQDUIO-UHFFFAOYSA-N
XLogP3.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540414
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]pentanoic acid
CID 43631162
4-bromo-2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605913
4-bromo-2,6-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147534
4-bromo-2,6-dichloro-N-ethylbenzenesulfonamide
CID 2448035
(2S,3R)-2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828747
4-bromo-2,6-dichloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63961201
4-bromo-2,6-dichloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 4967816
N-[2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]ethyl]benzamide
CID 24663432
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
4-bromo-2,6-dichloro-N-(3-ethyl-2-hydroxypentyl)benzenesulfonamide
CID 106288270

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540502) is 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is LRQTWWJIRQDUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO4S/c1-6(11(16)17)2-3-15-20(18,19)10-8(13)4-7(12)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 405.10 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).