2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid

C12H15ClN2O5S — CID 107089933

IUPAC2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCCNC(=O)C(C)NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7(2)15-21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-7,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPXUNBHJRQNJJPF-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.84
Rot. Bonds6

About 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid

2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 107089933) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
PubChem CID107089933
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCCNC(=O)C(C)NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7(2)15-21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-7,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPXUNBHJRQNJJPF-UHFFFAOYSA-N
XLogP0.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
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(2R)-N-ethyl-2-[(4-fluorophenyl)sulfonylamino]propanamide
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2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
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2-[(3-amino-4-bromophenyl)sulfonylamino]-N-ethylpropanamide
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(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928
2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
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(2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-N-ethylpropanamide
CID 94380917
2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 107090063
2-[(3-amino-4-nitrophenyl)sulfonylamino]-N-ethylpropanamide
CID 82846047
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(ethylamino)ethyl]propanamide
CID 119507175

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid (CID 107089933) is 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid is CCNC(=O)C(C)NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is PXUNBHJRQNJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7(2)15-21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-7,15H,3H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 334.78 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 107089933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).