N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

C23H21ClN2O4S — CID 26086320

IUPACN-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H21ClN2O4S/c1-29-19-11-10-17(13-20(19)30-2)25-22(27)14-31-21-9-4-3-8-18(21)23(28)26-16-7-5-6-15(24)12-16/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWQPBYXBTANPUFB-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.34
Rot. Bonds8

About N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 26086320) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID26086320
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H21ClN2O4S/c1-29-19-11-10-17(13-20(19)30-2)25-22(27)14-31-21-9-4-3-8-18(21)23(28)26-16-7-5-6-15(24)12-16/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWQPBYXBTANPUFB-UHFFFAOYSA-N
XLogP5.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628595
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 24628673
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24648209
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
N-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922104
N-(3-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 26086407
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628261

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 26086320) is N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is WQPBYXBTANPUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-29-19-11-10-17(13-20(19)30-2)25-22(27)14-31-21-9-4-3-8-18(21)23(28)26-16-7-5-6-15(24)12-16/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 456.95 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 26086320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).