4-(2-methylsulfinylethylcarbamoylamino)benzoic acid

C11H14N2O4S — CID 113480280

IUPAC4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c1-18(17)7-6-12-11(16)13-9-4-2-8(3-5-9)10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZBUXVXJSYVDCFV-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.88
Rot. Bonds5

About 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid

4-(2-methylsulfinylethylcarbamoylamino)benzoic acid (PubChem CID 113480280) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
PubChem CID113480280
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c1-18(17)7-6-12-11(16)13-9-4-2-8(3-5-9)10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZBUXVXJSYVDCFV-UHFFFAOYSA-N
XLogP0.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
CID 113480473
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 71992089

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid (CID 113480280) is 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid is CS(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The InChIKey is ZBUXVXJSYVDCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(17)7-6-12-11(16)13-9-4-2-8(3-5-9)10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfinylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113480280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).