(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C18H18ClFN2O2S — CID 7730363

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H18ClFN2O2S/c1-11-3-6-15(9-16(11)19)22-18(24)12(2)25-10-17(23)21-14-7-4-13(20)5-8-14/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyXRDGALKVYCMQAA-LBPRGKRZSA-N
MW380.87 g/mol
LogP4.49
Rot. Bonds6

About (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 7730363) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID7730363
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H18ClFN2O2S/c1-11-3-6-15(9-16(11)19)22-18(24)12(2)25-10-17(23)21-14-7-4-13(20)5-8-14/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyXRDGALKVYCMQAA-LBPRGKRZSA-N
XLogP4.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2R)-N-(3-chloro-4-methylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7731757
N-(3-chloro-4-methylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639864
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51153751
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 7730363) is (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is XRDGALKVYCMQAA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c1-11-3-6-15(9-16(11)19)22-18(24)12(2)25-10-17(23)21-14-7-4-13(20)5-8-14/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 380.87 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 7730363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).