(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C18H19F2NOS — CID 7737187

IUPAC(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(F)c(F)c2)c(C)c1
InChIInChI=1S/C18H19F2NOS/c1-10-7-11(2)17(12(3)8-10)21-18(22)13(4)23-14-5-6-15(19)16(20)9-14/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyBQKHQRHTRXPLHY-ZDUSSCGKSA-N
MW335.42 g/mol
LogP5.01
Rot. Bonds4

About (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 7737187) has the molecular formula C18H19F2NOS and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID7737187
Molecular FormulaC18H19F2NOS
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(F)c(F)c2)c(C)c1
InChIInChI=1S/C18H19F2NOS/c1-10-7-11(2)17(12(3)8-10)21-18(22)13(4)23-14-5-6-15(19)16(20)9-14/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyBQKHQRHTRXPLHY-ZDUSSCGKSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737186
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
2-(3,4-difluorophenyl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24651837
2-(3,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47114263
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693
(2S)-N-(3-chloro-2-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310309
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
(2S)-N-(2,6-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 978027
N-(2,6-dimethylphenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 60594153
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7737171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 7737187) is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(F)c(F)c2)c(C)c1.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is BQKHQRHTRXPLHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F2NOS/c1-10-7-11(2)17(12(3)8-10)21-18(22)13(4)23-14-5-6-15(19)16(20)9-14/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 335.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 7737187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).