N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide

C22H22ClN3OS — CID 132908904

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide
SMILESCc1cc(C)nc(SC(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)n1
InChIInChI=1S/C22H22ClN3OS/c1-15-14-16(2)26-22(25-15)28-20(18-6-4-3-5-7-18)21(27)24-13-12-17-8-10-19(23)11-9-17/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)
InChIKeyFUDXLIMARRZJKY-UHFFFAOYSA-N
MW411.96 g/mol
LogP4.94
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide

N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 132908904) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide
PubChem CID132908904
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide
SMILESCc1cc(C)nc(SC(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)n1
InChIInChI=1S/C22H22ClN3OS/c1-15-14-16(2)26-22(25-15)28-20(18-6-4-3-5-7-18)21(27)24-13-12-17-8-10-19(23)11-9-17/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)
InChIKeyFUDXLIMARRZJKY-UHFFFAOYSA-N
XLogP4.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 132903387
N-[2-(4-chlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 134717169
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
N-[2-(4-chlorophenyl)ethyl]-2-cyano-2-phenylacetamide
CID 62878231
(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427660
2-[2-[carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 5066196
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890
(2R)-N-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 40554986
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide (CID 132908904) is N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide is Cc1cc(C)nc(SC(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is FUDXLIMARRZJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-15-14-16(2)26-22(25-15)28-20(18-6-4-3-5-7-18)21(27)24-13-12-17-8-10-19(23)11-9-17/h3-11,14,20H,12-13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 411.96 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 132908904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).