4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C12H14ClNO5S — CID 43140948

IUPAC4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)N(C)C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c1-7(11(15)14(2)3)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,1-3H3,(H,16,17)
InChIKeySRAJFKSTXYYRAT-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.29
Rot. Bonds4

About 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43140948) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43140948
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)N(C)C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c1-7(11(15)14(2)3)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,1-3H3,(H,16,17)
InChIKeySRAJFKSTXYYRAT-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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CID 43263286
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CID 767898
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
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CID 79254529
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
2-(2,5-dichlorophenyl)sulfonyl-1-phenylpropan-1-one
CID 64644275
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43140948) is 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CC(C(=O)N(C)C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is SRAJFKSTXYYRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-7(11(15)14(2)3)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43140948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).