(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

C19H20F2N2O2S — CID 9055715

IUPAC(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2N2O2S/c1-12-4-6-14(7-5-12)22-18(24)11-23(3)19(25)13(2)26-15-8-9-16(20)17(21)10-15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyHHYJIVUAGLKUHX-CYBMUJFWSA-N
MW378.44 g/mol
LogP3.85
Rot. Bonds6

About (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (PubChem CID 9055715) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
PubChem CID9055715
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2N2O2S/c1-12-4-6-14(7-5-12)22-18(24)11-23(3)19(25)13(2)26-15-8-9-16(20)17(21)10-15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyHHYJIVUAGLKUHX-CYBMUJFWSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729092
2-(4-acetamidophenyl)sulfanyl-N-[(3,4-difluorophenyl)methyl]-N-methylpropanamide
CID 55828448
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
2-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8680520
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818310
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664280
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387017
(2R)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8663186

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (CID 9055715) is (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The InChIKey is HHYJIVUAGLKUHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-12-4-6-14(7-5-12)22-18(24)11-23(3)19(25)13(2)26-15-8-9-16(20)17(21)10-15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide has a molecular weight of 378.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9055715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).