4-(2-methylsulfonylethylcarbamoylamino)benzoic acid

C11H14N2O5S — CID 61206132

IUPAC4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-19(17,18)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)
InChIKeyUOGRDHLMPJGMCA-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.55
Rot. Bonds5

About 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid

4-(2-methylsulfonylethylcarbamoylamino)benzoic acid (PubChem CID 61206132) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
PubChem CID61206132
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-19(17,18)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)
InChIKeyUOGRDHLMPJGMCA-UHFFFAOYSA-N
XLogP0.55
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
5-(2-methylsulfonylethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63157485
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340704
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
1-[4-[1-(ethylamino)ethyl]phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340342
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
CID 47022405

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid (CID 61206132) is 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid is CS(=O)(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The InChIKey is UOGRDHLMPJGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-19(17,18)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-methylsulfonylethylcarbamoylamino)benzoic acid?
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61206132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).