N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

C22H18Cl2N2O3S — CID 23095520

IUPACN-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H18Cl2N2O3S/c1-29-17-4-2-3-14(11-17)22(28)26-15-5-8-18(9-6-15)30-13-21(27)25-16-7-10-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyCKZZTFXQLUGQBQ-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.99
Rot. Bonds7

About N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 23095520) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID23095520
Molecular FormulaC22H18Cl2N2O3S
Molecular Weight461.37 g/mol
Exact Mass460.04
IUPAC NameN-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H18Cl2N2O3S/c1-29-17-4-2-3-14(11-17)22(28)26-15-5-8-18(9-6-15)30-13-21(27)25-16-7-10-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyCKZZTFXQLUGQBQ-UHFFFAOYSA-N
XLogP5.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22781328
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
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
3-methoxy-N-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19630369
3-methoxy-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19631535
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218
3-chloro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 23098901
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (CID 23095520) is N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is CKZZTFXQLUGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c1-29-17-4-2-3-14(11-17)22(28)26-15-5-8-18(9-6-15)30-13-21(27)25-16-7-10-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 461.37 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 23095520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).