(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C20H23ClN2O2S — CID 9034505

IUPAC(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)SCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-13-5-4-6-14(2)19(13)23-18(24)11-22-20(25)15(3)26-12-16-7-9-17(21)10-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyCKKNSWHROCMWCN-OAHLLOKOSA-N
MW390.94 g/mol
LogP4.33
Rot. Bonds7

About (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9034505) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9034505
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)SCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-13-5-4-6-14(2)19(13)23-18(24)11-22-20(25)15(3)26-12-16-7-9-17(21)10-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyCKKNSWHROCMWCN-OAHLLOKOSA-N
XLogP4.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
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
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 9335096
N-[(4-chlorophenyl)methyl]-N'-(2,6-dimethylphenyl)propanediamide
CID 108946748
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8858892
2-(4-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2165744
2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16523768
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8552521

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9034505) is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)SCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is CKKNSWHROCMWCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-13-5-4-6-14(2)19(13)23-18(24)11-22-20(25)15(3)26-12-16-7-9-17(21)10-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 390.94 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9034505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).