3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid

C12H14BrNO5S — CID 91369398

IUPAC3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCBr)cc(C(=O)O)c1
InChIInChI=1S/C12H14BrNO5S/c1-20(18,19)10-6-8(12(16)17)5-9(7-10)14-11(15)3-2-4-13/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyGQOSEMKTROBYLD-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.90
Rot. Bonds6

About 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid

3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid (PubChem CID 91369398) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
PubChem CID91369398
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCBr)cc(C(=O)O)c1
InChIInChI=1S/C12H14BrNO5S/c1-20(18,19)10-6-8(12(16)17)5-9(7-10)14-11(15)3-2-4-13/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyGQOSEMKTROBYLD-UHFFFAOYSA-N
XLogP1.90
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid (CID 91369398) is 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)CCCBr)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is GQOSEMKTROBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-20(18,19)10-6-8(12(16)17)5-9(7-10)14-11(15)3-2-4-13/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid?
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 91369398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).