4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid

C12H15ClN2O5S — CID 107089932

IUPAC4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-7(2)15(6-11(14)16)21(19,20)8-3-4-9(12(17)18)10(13)5-8/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyMADJNCWPDNNSFS-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.92
Rot. Bonds6

About 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid

4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid (PubChem CID 107089932) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
PubChem CID107089932
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-7(2)15(6-11(14)16)21(19,20)8-3-4-9(12(17)18)10(13)5-8/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyMADJNCWPDNNSFS-UHFFFAOYSA-N
XLogP0.92
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576035
2-[[4-(aminomethyl)phenyl]sulfonyl-propan-2-ylamino]acetamide
CID 43578991
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 18170875
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid
CID 104656448
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 63239746
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
CID 123199983
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid (CID 107089932) is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid is CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid?
The InChIKey is MADJNCWPDNNSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-7(2)15(6-11(14)16)21(19,20)8-3-4-9(12(17)18)10(13)5-8/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid?
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid has a molecular weight of 334.78 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 107089932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).