3-(cyanomethylsulfamoyl)-2-methylbenzoic acid

C10H10N2O4S — CID 63743988

IUPAC3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC#N
InChIInChI=1S/C10H10N2O4S/c1-7-8(10(13)14)3-2-4-9(7)17(15,16)12-6-5-11/h2-4,12H,6H2,1H3,(H,13,14)
InChIKeySYOFVQXWRGPTHP-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.50
Rot. Bonds4

About 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid

3-(cyanomethylsulfamoyl)-2-methylbenzoic acid (PubChem CID 63743988) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
PubChem CID63743988
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC#N
InChIInChI=1S/C10H10N2O4S/c1-7-8(10(13)14)3-2-4-9(7)17(15,16)12-6-5-11/h2-4,12H,6H2,1H3,(H,13,14)
InChIKeySYOFVQXWRGPTHP-UHFFFAOYSA-N
XLogP0.50
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
2-methyl-3-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005826
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid (CID 63743988) is 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCC#N.
What is the InChIKey of 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is SYOFVQXWRGPTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-7-8(10(13)14)3-2-4-9(7)17(15,16)12-6-5-11/h2-4,12H,6H2,1H3,(H,13,14).
What are the key properties of 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid?
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 254.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 63743988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).