(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C19H20F2N2O2S — CID 9055693

IUPAC(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O2S/c1-11-5-4-6-12(2)18(11)23-17(24)10-22-19(25)13(3)26-14-7-8-15(20)16(21)9-14/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyPPYJMEOACHQHDI-ZDUSSCGKSA-N
MW378.44 g/mol
LogP3.82
Rot. Bonds6

About (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9055693) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9055693
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O2S/c1-11-5-4-6-12(2)18(11)23-17(24)10-22-19(25)13(3)26-14-7-8-15(20)16(21)9-14/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyPPYJMEOACHQHDI-ZDUSSCGKSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8858892
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9055689
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737186
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737187
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043983
[(1R)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043996
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 24500467
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9034505
2-(3,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47114263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9055693) is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is PPYJMEOACHQHDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-11-5-4-6-12(2)18(11)23-17(24)10-22-19(25)13(3)26-14-7-8-15(20)16(21)9-14/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 378.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9055693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).