2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid

C12H15ClN2O5S — CID 107089967

IUPAC2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7-15(2)21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBSWFKRBQDCSGMJ-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.79
Rot. Bonds6

About 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid

2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid (PubChem CID 107089967) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
PubChem CID107089967
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7-15(2)21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBSWFKRBQDCSGMJ-UHFFFAOYSA-N
XLogP0.79
TPSA103.78 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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
N-ethyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 27276320
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 60959064
2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
2-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 61139363
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 107089933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid (CID 107089967) is 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid is CCNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid?
The InChIKey is BSWFKRBQDCSGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-3-14-11(16)7-15(2)21(19,20)8-4-5-9(12(17)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid?
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid has a molecular weight of 334.78 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107089967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).