3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C27H20Cl2N2O2S — CID 23100750

IUPAC3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H20Cl2N2O2S/c28-20-9-4-8-19(16-20)26(32)30-22-12-14-24(15-13-22)34-25(18-6-2-1-3-7-18)27(33)31-23-11-5-10-21(29)17-23/h1-17,25H,(H,30,32)(H,31,33)
InChIKeyCGEAYATVIMJLIP-UHFFFAOYSA-N
MW507.44 g/mol
LogP7.72
Rot. Bonds7

About 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 23100750) has the molecular formula C27H20Cl2N2O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID23100750
Molecular FormulaC27H20Cl2N2O2S
Molecular Weight507.44 g/mol
Exact Mass506.06
IUPAC Name3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H20Cl2N2O2S/c28-20-9-4-8-19(16-20)26(32)30-22-12-14-24(15-13-22)34-25(18-6-2-1-3-7-18)27(33)31-23-11-5-10-21(29)17-23/h1-17,25H,(H,30,32)(H,31,33)
InChIKeyCGEAYATVIMJLIP-UHFFFAOYSA-N
XLogP7.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18904951
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 22780613
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 23100750) is 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is CGEAYATVIMJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O2S/c28-20-9-4-8-19(16-20)26(32)30-22-12-14-24(15-13-22)34-25(18-6-2-1-3-7-18)27(33)31-23-11-5-10-21(29)17-23/h1-17,25H,(H,30,32)(H,31,33).
What are the key properties of 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 507.44 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23100750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).