(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide

C16H11ClF5NOS — CID 7737005

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF5NOS/c1-8(25-10-3-5-12(18)13(19)7-10)15(24)23-14-6-9(16(20,21)22)2-4-11(14)17/h2-8H,1H3,(H,23,24)/t8-/m0/s1
InChIKeyTXDGQVJTWYVJGP-QMMMGPOBSA-N
MW395.78 g/mol
LogP5.76
Rot. Bonds4

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 7737005) has the molecular formula C16H11ClF5NOS and a molecular weight of 395.78 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID7737005
Molecular FormulaC16H11ClF5NOS
Molecular Weight395.78 g/mol
Exact Mass395.02
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF5NOS/c1-8(25-10-3-5-12(18)13(19)7-10)15(24)23-14-6-9(16(20,21)22)2-4-11(14)17/h2-8H,1H3,(H,23,24)/t8-/m0/s1
InChIKeyTXDGQVJTWYVJGP-QMMMGPOBSA-N
XLogP5.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.78
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
(2S)-N-(3-chloro-2-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310309
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 26193223
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide (CID 7737005) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is TXDGQVJTWYVJGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11ClF5NOS/c1-8(25-10-3-5-12(18)13(19)7-10)15(24)23-14-6-9(16(20,21)22)2-4-11(14)17/h2-8H,1H3,(H,23,24)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 395.78 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 7737005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).