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

C17H17NO5S2 — CID 31682557

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1
InChIInChI=1S/C17H17NO5S2/c1-11-3-8-14(25(18,21)22)9-15(11)17(20)23-10-16(19)12-4-6-13(24-2)7-5-12/h3-9H,10H2,1-2H3,(H2,18,21,22)
InChIKeyDIHWWNVLTOSJRG-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.40
Rot. Bonds6

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

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 31682557) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID31682557
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1
InChIInChI=1S/C17H17NO5S2/c1-11-3-8-14(25(18,21)22)9-15(11)17(20)23-10-16(19)12-4-6-13(24-2)7-5-12/h3-9H,10H2,1-2H3,(H2,18,21,22)
InChIKeyDIHWWNVLTOSJRG-UHFFFAOYSA-N
XLogP2.40
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42983575
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467900
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985442
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792804
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 31682557) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is CSc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is DIHWWNVLTOSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-11-3-8-14(25(18,21)22)9-15(11)17(20)23-10-16(19)12-4-6-13(24-2)7-5-12/h3-9H,10H2,1-2H3,(H2,18,21,22).
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 379.46 g/mol, XLogP of 2.40, 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-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 31682557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).