4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid

C13H16BrNO4S — CID 115382471

IUPAC4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
SMILESCCCCNC(=O)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-2-3-6-15-12(16)8-20(19)11-7-9(14)4-5-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHOLWNQPXRMTJRV-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.17
Rot. Bonds7

About 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid

4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid (PubChem CID 115382471) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
PubChem CID115382471
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
SMILESCCCCNC(=O)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-2-3-6-15-12(16)8-20(19)11-7-9(14)4-5-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHOLWNQPXRMTJRV-UHFFFAOYSA-N
XLogP2.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
CID 81207148
4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382582
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-(2-amino-4-bromophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81184227
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid
CID 113371906

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid (CID 115382471) is 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid is CCCCNC(=O)CS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid?
The InChIKey is HOLWNQPXRMTJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-2-3-6-15-12(16)8-20(19)11-7-9(14)4-5-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid?
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid is sourced from PubChem (CID 115382471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).