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

C13H16ClNO5S — CID 107090368

IUPAC2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
SMILESCN(C)C(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO5S/c1-15(2)12(16)4-3-7-21(19,20)9-5-6-10(13(17)18)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZQGZMFXFFQDCEX-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.68
Rot. Bonds6

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

2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid (PubChem CID 107090368) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
PubChem CID107090368
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
SMILESCN(C)C(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO5S/c1-15(2)12(16)4-3-7-21(19,20)9-5-6-10(13(17)18)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZQGZMFXFFQDCEX-UHFFFAOYSA-N
XLogP1.68
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
4-(3-aminophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81180754
3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
CID 54072627
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid (CID 107090368) is 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid is CN(C)C(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid?
The InChIKey is ZQGZMFXFFQDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-15(2)12(16)4-3-7-21(19,20)9-5-6-10(13(17)18)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid?
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid is sourced from PubChem (CID 107090368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).