2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid

C11H10BrF2NO3S — CID 114212487

IUPAC2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(NC(CCS)C(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2NO3S/c12-5-3-6(13)9(7(14)4-5)10(16)15-8(1-2-19)11(17)18/h3-4,8,19H,1-2H2,(H,15,16)(H,17,18)
InChIKeyJDLMECBGKONJOG-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.23
Rot. Bonds5

About 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid

2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid (PubChem CID 114212487) has the molecular formula C11H10BrF2NO3S and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
PubChem CID114212487
Molecular FormulaC11H10BrF2NO3S
Molecular Weight354.17 g/mol
Exact Mass352.95
IUPAC Name2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(NC(CCS)C(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2NO3S/c12-5-3-6(13)9(7(14)4-5)10(16)15-8(1-2-19)11(17)18/h3-4,8,19H,1-2H2,(H,15,16)(H,17,18)
InChIKeyJDLMECBGKONJOG-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101287
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
4-bromo-N-(5-bromopentan-2-yl)-2,6-difluorobenzamide
CID 113276091
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
CID 113496332
2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212527
4-bromo-N-(1-bromo-4,4-dimethylpentan-3-yl)-2,6-difluorobenzamide
CID 106356219
2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212516
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid (CID 114212487) is 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid is O=C(NC(CCS)C(=O)O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is JDLMECBGKONJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO3S/c12-5-3-6(13)9(7(14)4-5)10(16)15-8(1-2-19)11(17)18/h3-4,8,19H,1-2H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid?
2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 354.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).