[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C16H14ClNO5S2 — CID 42983575

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClNO5S2/c1-24-11-4-2-10(3-5-11)15(19)9-23-16(20)13-8-12(25(18,21)22)6-7-14(13)17/h2-8H,9H2,1H3,(H2,18,21,22)
InChIKeyWSZQSVIDYXXYOX-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.75
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42983575) has the molecular formula C16H14ClNO5S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42983575
Molecular FormulaC16H14ClNO5S2
Molecular Weight399.88 g/mol
Exact Mass399.00
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClNO5S2/c1-24-11-4-2-10(3-5-11)15(19)9-23-16(20)13-8-12(25(18,21)22)6-7-14(13)17/h2-8H,9H2,1H3,(H2,18,21,22)
InChIKeyWSZQSVIDYXXYOX-UHFFFAOYSA-N
XLogP2.75
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 31682557
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975123
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467900
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524424
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 8506177
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 42983575) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is CSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is WSZQSVIDYXXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S2/c1-24-11-4-2-10(3-5-11)15(19)9-23-16(20)13-8-12(25(18,21)22)6-7-14(13)17/h2-8H,9H2,1H3,(H2,18,21,22).
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 399.88 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42983575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).