2-[bis(cyanomethyl)sulfamoyl]benzoic acid

C11H9N3O4S — CID 18071736

IUPAC2-[bis(cyanomethyl)sulfamoyl]benzoic acid
SMILESN#CCN(CC#N)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H9N3O4S/c12-5-7-14(8-6-13)19(17,18)10-4-2-1-3-9(10)11(15)16/h1-4H,7-8H2,(H,15,16)
InChIKeyIIDXIULVOWXYRO-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.42
Rot. Bonds5

About 2-[bis(cyanomethyl)sulfamoyl]benzoic acid

2-[bis(cyanomethyl)sulfamoyl]benzoic acid (PubChem CID 18071736) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)sulfamoyl]benzoic acid
PubChem CID18071736
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name2-[bis(cyanomethyl)sulfamoyl]benzoic acid
SMILESN#CCN(CC#N)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H9N3O4S/c12-5-7-14(8-6-13)19(17,18)10-4-2-1-3-9(10)11(15)16/h1-4H,7-8H2,(H,15,16)
InChIKeyIIDXIULVOWXYRO-UHFFFAOYSA-N
XLogP0.42
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
N,N-bis(cyanomethyl)naphthalene-1-sulfonamide
CID 115684138
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 86861078
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
2-[benzyl(phenyl)sulfamoyl]benzoic acid
CID 18615547

Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-[bis(cyanomethyl)sulfamoyl]benzoic acid (CID 18071736) is 2-[bis(cyanomethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-[bis(cyanomethyl)sulfamoyl]benzoic acid is N#CCN(CC#N)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[bis(cyanomethyl)sulfamoyl]benzoic acid?
The InChIKey is IIDXIULVOWXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c12-5-7-14(8-6-13)19(17,18)10-4-2-1-3-9(10)11(15)16/h1-4H,7-8H2,(H,15,16).
What are the key properties of 2-[bis(cyanomethyl)sulfamoyl]benzoic acid?
2-[bis(cyanomethyl)sulfamoyl]benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 18071736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).