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

C22H18Cl2N2O2S — CID 1434893

IUPAC3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2NC(=O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C22H18Cl2N2O2S/c1-14-9-10-17(12-18(14)24)25-21(27)13-29-20-8-3-2-7-19(20)26-22(28)15-5-4-6-16(23)11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyPXSWBOWPIPQTNB-UHFFFAOYSA-N
MW445.37 g/mol
LogP6.28
Rot. Bonds6

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

3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 1434893) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID1434893
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC Name3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2NC(=O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C22H18Cl2N2O2S/c1-14-9-10-17(12-18(14)24)25-21(27)13-29-20-8-3-2-7-19(20)26-22(28)15-5-4-6-16(23)11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyPXSWBOWPIPQTNB-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6486794
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3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
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N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
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N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
4-chloro-N-[2-[[2-(2-methylphenyl)sulfanylacetyl]amino]phenyl]benzamide
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CID 710448
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CID 2937599
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CID 8858057

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide (CID 1434893) is 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide is Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is PXSWBOWPIPQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-14-9-10-17(12-18(14)24)25-21(27)13-29-20-8-3-2-7-19(20)26-22(28)15-5-4-6-16(23)11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 445.37 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 1434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).