3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid

C10H9Cl2NO5S — CID 43514550

IUPAC3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO5S/c1-4(9(13)14)19(17,18)7-3-5(11)2-6(8(7)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16)
InChIKeyGIXMINWFRUROIX-UHFFFAOYSA-N
MW326.16 g/mol
LogP1.34
Rot. Bonds4

About 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid

3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid (PubChem CID 43514550) has the molecular formula C10H9Cl2NO5S and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
PubChem CID43514550
Molecular FormulaC10H9Cl2NO5S
Molecular Weight326.16 g/mol
Exact Mass324.96
IUPAC Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO5S/c1-4(9(13)14)19(17,18)7-3-5(11)2-6(8(7)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16)
InChIKeyGIXMINWFRUROIX-UHFFFAOYSA-N
XLogP1.34
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid (CID 43514550) is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid is CC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The InChIKey is GIXMINWFRUROIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO5S/c1-4(9(13)14)19(17,18)7-3-5(11)2-6(8(7)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid has a molecular weight of 326.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid is sourced from PubChem (CID 43514550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).