3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid

C12H12Cl2N2O4S — CID 149137803

IUPAC3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C/N=C/C(Cl)=CN
InChIInChI=1S/C12H12Cl2N2O4S/c1-21(19,20)10-3-2-8(12(17)18)11(14)9(10)6-16-5-7(13)4-15/h2-5H,6,15H2,1H3,(H,17,18)/b7-4?,16-5+
InChIKeyJYRRFODRPNOESM-ILPJVPSSSA-N
MW351.21 g/mol
LogP2.05
Rot. Bonds5

About 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid

3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid (PubChem CID 149137803) has the molecular formula C12H12Cl2N2O4S and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
PubChem CID149137803
Molecular FormulaC12H12Cl2N2O4S
Molecular Weight351.21 g/mol
Exact Mass349.99
IUPAC Name3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C/N=C/C(Cl)=CN
InChIInChI=1S/C12H12Cl2N2O4S/c1-21(19,20)10-3-2-8(12(17)18)11(14)9(10)6-16-5-7(13)4-15/h2-5H,6,15H2,1H3,(H,17,18)/b7-4?,16-5+
InChIKeyJYRRFODRPNOESM-ILPJVPSSSA-N
XLogP2.05
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
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CID 139329905
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
CID 176825730
2-(bromomethyl)-3-fluoro-4-methylsulfonylbenzoic acid
CID 141123803
2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
CID 175088427
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
CID 3818264

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid (CID 149137803) is 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C/N=C/C(Cl)=CN.
What is the InChIKey of 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid?
The InChIKey is JYRRFODRPNOESM-ILPJVPSSSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4S/c1-21(19,20)10-3-2-8(12(17)18)11(14)9(10)6-16-5-7(13)4-15/h2-5H,6,15H2,1H3,(H,17,18)/b7-4?,16-5+.
What are the key properties of 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid?
3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid has a molecular weight of 351.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 149137803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).