2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C19H21ClN2O4S — CID 9241198

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H21ClN2O4S/c1-25-16-8-3-13(9-17(16)26-2)10-21-18(23)11-27-12-19(24)22-15-6-4-14(20)5-7-15/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNZVLSXYDDYBDIQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.35
Rot. Bonds9

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 9241198) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID9241198
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H21ClN2O4S/c1-25-16-8-3-13(9-17(16)26-2)10-21-18(23)11-27-12-19(24)22-15-6-4-14(20)5-7-15/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNZVLSXYDDYBDIQ-UHFFFAOYSA-N
XLogP3.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
N'-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949928
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40824439
2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633274
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
2-(3,5-dichloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26417644
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19220838

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 9241198) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is NZVLSXYDDYBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-25-16-8-3-13(9-17(16)26-2)10-21-18(23)11-27-12-19(24)22-15-6-4-14(20)5-7-15/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9241198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).