N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

C23H21ClN2O3S — CID 22781328

IUPACN-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1
InChIInChI=1S/C23H21ClN2O3S/c1-15-6-7-18(13-21(15)24)25-22(27)14-30-20-10-8-17(9-11-20)26-23(28)16-4-3-5-19(12-16)29-2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCFIWAFPEPRNAIH-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.64
Rot. Bonds7

About N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 22781328) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID22781328
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1
InChIInChI=1S/C23H21ClN2O3S/c1-15-6-7-18(13-21(15)24)25-22(27)14-30-20-10-8-17(9-11-20)26-23(28)16-4-3-5-19(12-16)29-2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCFIWAFPEPRNAIH-UHFFFAOYSA-N
XLogP5.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23095520
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
3-methoxy-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19631535
N-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23095521
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22778750
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
3-methoxy-N-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19630369
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
3-chloro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 23098901
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (CID 22781328) is N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1.
What is the InChIKey of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is CFIWAFPEPRNAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-15-6-7-18(13-21(15)24)25-22(27)14-30-20-10-8-17(9-11-20)26-23(28)16-4-3-5-19(12-16)29-2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 440.95 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 22781328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).