2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid

C12H16BrNO4S — CID 79806712

IUPAC2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-3-12(4-2,11(15)16)14-19(17,18)10-7-5-9(13)6-8-10/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyQVRRSLGCHQBZIE-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.37
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid

2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid (PubChem CID 79806712) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
PubChem CID79806712
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-3-12(4-2,11(15)16)14-19(17,18)10-7-5-9(13)6-8-10/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyQVRRSLGCHQBZIE-UHFFFAOYSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[(4-chlorophenyl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 68846027
methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
CID 60744572
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79790236
2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59727214
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
CID 79807028
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid (CID 79806712) is 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid is CCC(CC)(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid?
The InChIKey is QVRRSLGCHQBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-3-12(4-2,11(15)16)14-19(17,18)10-7-5-9(13)6-8-10/h5-8,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid?
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).