2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide

C11H11BrF2N2O2S — CID 107769972

IUPAC2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2O2S/c1-5(17)15-10(4-19)11(18)16-9-2-6(12)7(13)3-8(9)14/h2-3,10,19H,4H2,1H3,(H,15,17)(H,16,18)
InChIKeyXBPMEIHRJITJRY-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.10
Rot. Bonds4

About 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide

2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide (PubChem CID 107769972) has the molecular formula C11H11BrF2N2O2S and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
PubChem CID107769972
Molecular FormulaC11H11BrF2N2O2S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2O2S/c1-5(17)15-10(4-19)11(18)16-9-2-6(12)7(13)3-8(9)14/h2-3,10,19H,4H2,1H3,(H,15,17)(H,16,18)
InChIKeyXBPMEIHRJITJRY-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
2-acetamido-N-(2-chloro-4,6-difluorophenyl)-3-sulfanylpropanamide
CID 107769794
2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide
CID 107769743
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107769305
(2R)-2-acetamido-N-(2-chlorophenyl)-3-sulfanylpropanamide
CID 59293509
methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
CID 107592911
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
(2S)-2-amino-N-(4-bromo-2,5-difluorophenyl)propanamide
CID 107611709
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide (CID 107769972) is 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide?
The InChIKey is XBPMEIHRJITJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O2S/c1-5(17)15-10(4-19)11(18)16-9-2-6(12)7(13)3-8(9)14/h2-3,10,19H,4H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide?
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide has a molecular weight of 353.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).