5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid

C13H18N2O5S — CID 60952208

IUPAC5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-4-14-12(16)8-15(3)21(19,20)10-6-5-9(2)11(7-10)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyBWOJAFDLTAMHDP-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.45
Rot. Bonds6

About 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid

5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 60952208) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
PubChem CID60952208
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-4-14-12(16)8-15(3)21(19,20)10-6-5-9(2)11(7-10)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyBWOJAFDLTAMHDP-UHFFFAOYSA-N
XLogP0.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
N-ethyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 27276320
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 60959064
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
N-ethyl-2-[(2-methoxy-4,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 27260887

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid (CID 60952208) is 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid is CCNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is BWOJAFDLTAMHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-14-12(16)8-15(3)21(19,20)10-6-5-9(2)11(7-10)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 60952208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).