3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide

C27H22ClN3O4S2 — CID 18904951

IUPAC3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H22ClN3O4S2/c28-20-9-4-8-19(16-20)26(32)31-22-10-5-11-23(17-22)36-25(18-6-2-1-3-7-18)27(33)30-21-12-14-24(15-13-21)37(29,34)35/h1-17,25H,(H,30,33)(H,31,32)(H2,29,34,35)
InChIKeyVWLMQVRAUCXODK-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.71
Rot. Bonds8

About 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide

3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18904951) has the molecular formula C27H22ClN3O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
PubChem CID18904951
Molecular FormulaC27H22ClN3O4S2
Molecular Weight552.08 g/mol
Exact Mass551.07
IUPAC Name3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H22ClN3O4S2/c28-20-9-4-8-19(16-20)26(32)31-22-10-5-11-23(17-22)36-25(18-6-2-1-3-7-18)27(33)30-21-12-14-24(15-13-21)37(29,34)35/h1-17,25H,(H,30,33)(H,31,32)(H2,29,34,35)
InChIKeyVWLMQVRAUCXODK-UHFFFAOYSA-N
XLogP5.71
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306160
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908363
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311632
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide (CID 18904951) is 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide is NS(=O)(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is VWLMQVRAUCXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4S2/c28-20-9-4-8-19(16-20)26(32)31-22-10-5-11-23(17-22)36-25(18-6-2-1-3-7-18)27(33)30-21-12-14-24(15-13-21)37(29,34)35/h1-17,25H,(H,30,33)(H,31,32)(H2,29,34,35).
What are the key properties of 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 552.08 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).