5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid

C12H17N3O5S — CID 106340540

IUPAC5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
SMILESCNS(=O)(=O)CCNC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-8-3-4-10(9(7-8)11(16)17)15-12(18)14-5-6-21(19,20)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQSCZAYRIDSOXHY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.36
Rot. Bonds6

About 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid

5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid (PubChem CID 106340540) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
PubChem CID106340540
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
SMILESCNS(=O)(=O)CCNC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-8-3-4-10(9(7-8)11(16)17)15-12(18)14-5-6-21(19,20)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQSCZAYRIDSOXHY-UHFFFAOYSA-N
XLogP0.36
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
2-(ethylamino)-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106342518
2-amino-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106332725
1-[2-(methylsulfamoyl)ethyl]-3-phenylurea
CID 110292892
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 106330638
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid (CID 106340540) is 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid is CNS(=O)(=O)CCNC(=O)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The InChIKey is QSCZAYRIDSOXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-3-4-10(9(7-8)11(16)17)15-12(18)14-5-6-21(19,20)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106340540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).