2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

C12H13Cl2NO5S — CID 43323433

IUPAC2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXCCNSSBOVCHFJ-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.99
Rot. Bonds5

About 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (PubChem CID 43323433) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
PubChem CID43323433
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXCCNSSBOVCHFJ-UHFFFAOYSA-N
XLogP1.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79354760
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 79187231
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
CID 50942703

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (CID 43323433) is 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is CC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is BXCCNSSBOVCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).