3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid

C12H10ClN3O4S — CID 82874481

IUPAC3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H10ClN3O4S/c1-8-10(12(17)18)6-9(13)7-11(8)21(19,20)16(4-2-14)5-3-15/h6-7H,4-5H2,1H3,(H,17,18)
InChIKeyNPHIEHCWTNWOLJ-UHFFFAOYSA-N
MW327.75 g/mol
LogP1.38
Rot. Bonds5

About 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid

3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid (PubChem CID 82874481) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
PubChem CID82874481
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H10ClN3O4S/c1-8-10(12(17)18)6-9(13)7-11(8)21(19,20)16(4-2-14)5-3-15/h6-7H,4-5H2,1H3,(H,17,18)
InChIKeyNPHIEHCWTNWOLJ-UHFFFAOYSA-N
XLogP1.38
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 51.38
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

5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771
2-[bis(cyanomethyl)sulfamoyl]benzoic acid
CID 18071736
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388
5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
CID 100688470
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696

Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid (CID 82874481) is 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The canonical SMILES for 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The InChIKey is NPHIEHCWTNWOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-8-10(12(17)18)6-9(13)7-11(8)21(19,20)16(4-2-14)5-3-15/h6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid has a molecular weight of 327.75 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid is sourced from PubChem (CID 82874481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).