8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C32H23ClN2O4S — CID 22786597

IUPAC8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccccc4Cl)c4ccccc4)cc3)c12
InChIInChI=1S/C32H23ClN2O4S/c33-26-14-4-5-15-27(26)35-31(37)29(21-8-2-1-3-9-21)40-23-18-16-22(17-19-23)34-30(36)24-12-6-10-20-11-7-13-25(28(20)24)32(38)39/h1-19,29H,(H,34,36)(H,35,37)(H,38,39)
InChIKeyUXZAIJJORBSGCQ-UHFFFAOYSA-N
MW567.07 g/mol
LogP7.92
Rot. Bonds8

About 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786597) has the molecular formula C32H23ClN2O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786597
Molecular FormulaC32H23ClN2O4S
Molecular Weight567.07 g/mol
Exact Mass566.11
IUPAC Name8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccccc4Cl)c4ccccc4)cc3)c12
InChIInChI=1S/C32H23ClN2O4S/c33-26-14-4-5-15-27(26)35-31(37)29(21-8-2-1-3-9-21)40-23-18-16-22(17-19-23)34-30(36)24-12-6-10-20-11-7-13-25(28(20)24)32(38)39/h1-19,29H,(H,34,36)(H,35,37)(H,38,39)
InChIKeyUXZAIJJORBSGCQ-UHFFFAOYSA-N
XLogP7.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786618
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785173
8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897551

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786597) is 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccccc4Cl)c4ccccc4)cc3)c12.
What is the InChIKey of 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is UXZAIJJORBSGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O4S/c33-26-14-4-5-15-27(26)35-31(37)29(21-8-2-1-3-9-21)40-23-18-16-22(17-19-23)34-30(36)24-12-6-10-20-11-7-13-25(28(20)24)32(38)39/h1-19,29H,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 567.07 g/mol, XLogP of 7.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).