(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C17H16BrFN2O2S — CID 7730383

IUPAC(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN2O2S/c1-11(17(23)21-15-6-2-12(18)3-7-15)24-10-16(22)20-14-8-4-13(19)5-9-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyVJRDBFPHBNLRAA-NSHDSACASA-N
MW411.30 g/mol
LogP4.29
Rot. Bonds6

About (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 7730383) has the molecular formula C17H16BrFN2O2S and a molecular weight of 411.30 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID7730383
Molecular FormulaC17H16BrFN2O2S
Molecular Weight411.30 g/mol
Exact Mass410.01
IUPAC Name(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN2O2S/c1-11(17(23)21-15-6-2-12(18)3-7-15)24-10-16(22)20-14-8-4-13(19)5-9-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyVJRDBFPHBNLRAA-NSHDSACASA-N
XLogP4.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 9484334
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51153751
methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
CID 55709223
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 7730383) is (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is VJRDBFPHBNLRAA-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrFN2O2S/c1-11(17(23)21-15-6-2-12(18)3-7-15)24-10-16(22)20-14-8-4-13(19)5-9-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 411.30 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 7730383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).