3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid

C9H6Cl2N2O4S — CID 107049552

IUPAC3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
SMILESN#CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl2N2O4S/c10-5-1-2-6(11)8(7(5)9(14)15)13-18(16,17)4-3-12/h1-2,13H,4H2,(H,14,15)
InChIKeyTXWHHBAAHAPRSM-UHFFFAOYSA-N
MW309.13 g/mol
LogP1.96
Rot. Bonds4

About 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid

3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid (PubChem CID 107049552) has the molecular formula C9H6Cl2N2O4S and a molecular weight of 309.13 g/mol. Its IUPAC name is 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
PubChem CID107049552
Molecular FormulaC9H6Cl2N2O4S
Molecular Weight309.13 g/mol
Exact Mass307.94
IUPAC Name3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
SMILESN#CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl2N2O4S/c10-5-1-2-6(11)8(7(5)9(14)15)13-18(16,17)4-3-12/h1-2,13H,4H2,(H,14,15)
InChIKeyTXWHHBAAHAPRSM-UHFFFAOYSA-N
XLogP1.96
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
CID 107049593
3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 107049514
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 107049509
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63927922
N-(2-chloro-5-methylphenyl)-1-cyanomethanesulfonamide
CID 107625962
3,6-dichloro-2-(1H-pyrazol-5-ylsulfonylamino)benzoic acid
CID 107049512
2-[(4-chloro-3-cyanophenyl)sulfamoyl]acetic acid
CID 43361980
N-(2-bromo-6-chloro-4-fluorophenyl)-1-cyanomethanesulfonamide
CID 107612174
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
N-(2-amino-6-fluorophenyl)-1-cyanomethanesulfonamide
CID 81311102

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid (CID 107049552) is 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid is N#CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid?
The InChIKey is TXWHHBAAHAPRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O4S/c10-5-1-2-6(11)8(7(5)9(14)15)13-18(16,17)4-3-12/h1-2,13H,4H2,(H,14,15).
What are the key properties of 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid?
3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid has a molecular weight of 309.13 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid is sourced from PubChem (CID 107049552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).