2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate

C15H11ClNO3S- — CID 7301278

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1
InChIKeyVQQFNBRBIAVAIZ-UHFFFAOYSA-M
MW320.78 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7301278) has the molecular formula C15H11ClNO3S- and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7301278
Molecular FormulaC15H11ClNO3S-
Molecular Weight320.78 g/mol
Exact Mass320.02
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1
InChIKeyVQQFNBRBIAVAIZ-UHFFFAOYSA-M
XLogP2.43
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetylphenyl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 100753352
2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
CID 4575825
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 4526009
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 4841505
N-(4-bromophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591716

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate (CID 7301278) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is VQQFNBRBIAVAIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 320.78 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7301278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).