2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid

C11H12ClNO5S — CID 107090472

IUPAC2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO5S/c1-13(2)10(14)6-19(17,18)7-3-4-8(11(15)16)9(12)5-7/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyQESZQALIVMHWFM-UHFFFAOYSA-N
MW305.74 g/mol
LogP0.90
Rot. Bonds4

About 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid

2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 107090472) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID107090472
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO5S/c1-13(2)10(14)6-19(17,18)7-3-4-8(11(15)16)9(12)5-7/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyQESZQALIVMHWFM-UHFFFAOYSA-N
XLogP0.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 107090472) is 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid is CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is QESZQALIVMHWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-13(2)10(14)6-19(17,18)7-3-4-8(11(15)16)9(12)5-7/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 305.74 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 107090472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).