2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C27H28ClFN2O2S — CID 41259348

IUPAC2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc([C@@H](NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28ClFN2O2S/c1-3-18-11-13-19(14-12-18)25(20-7-6-8-21(29)17-20)31-27(33)24(15-16-34-2)30-26(32)22-9-4-5-10-23(22)28/h4-14,17,24-25H,3,15-16H2,1-2H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1
InChIKeyQSJWQJHGZBECEN-LOSJGSFVSA-N
MW499.05 g/mol
LogP5.80
Rot. Bonds10

About 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 41259348) has the molecular formula C27H28ClFN2O2S and a molecular weight of 499.05 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID41259348
Molecular FormulaC27H28ClFN2O2S
Molecular Weight499.05 g/mol
Exact Mass498.15
IUPAC Name2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc([C@@H](NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28ClFN2O2S/c1-3-18-11-13-19(14-12-18)25(20-7-6-8-21(29)17-20)31-27(33)24(15-16-34-2)30-26(32)22-9-4-5-10-23(22)28/h4-14,17,24-25H,3,15-16H2,1-2H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1
InChIKeyQSJWQJHGZBECEN-LOSJGSFVSA-N
XLogP5.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793403
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046
2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46655643
2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55337142
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide
CID 16960203
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 41259348) is 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCc1ccc([C@@H](NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QSJWQJHGZBECEN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28ClFN2O2S/c1-3-18-11-13-19(14-12-18)25(20-7-6-8-21(29)17-20)31-27(33)24(15-16-34-2)30-26(32)22-9-4-5-10-23(22)28/h4-14,17,24-25H,3,15-16H2,1-2H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 499.05 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 41259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).