2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

C12H14ClNO5S — CID 107090478

IUPAC2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-9(12(16)17)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyBSDNITDNYVVVIN-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.29
Rot. Bonds5

About 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 107090478) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
PubChem CID107090478
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-9(12(16)17)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyBSDNITDNYVVVIN-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (CID 107090478) is 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is CCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is BSDNITDNYVVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-9(12(16)17)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 107090478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).