4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid

C13H18N2O5S — CID 51087981

IUPAC4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-8-15(9-12(16)14-2)21(19,20)11-6-4-10(5-7-11)13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXXMIGHLSZGIMIU-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.53
Rot. Bonds7

About 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid

4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid (PubChem CID 51087981) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
PubChem CID51087981
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-8-15(9-12(16)14-2)21(19,20)11-6-4-10(5-7-11)13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXXMIGHLSZGIMIU-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxyphenyl)sulfonyl-propylamino]-N-methylacetamide
CID 54985267
2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
CID 61042103
2-[(6-chloro-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
CID 47298920
2-[(4-bromo-3-fluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103697437
benzaldehyde;4-(dipropylsulfamoyl)benzoic acid
CID 146382115
4-(dipropylsulfamoyl)benzoic acid;styrene
CID 70464418
acridine;4-(dipropylsulfamoyl)benzoic acid
CID 139187519
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
2-[(4-fluorophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 60627428
5-methyl-4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]thiophene-2-carboxylic acid
CID 63329047
N-methyl-2-[methylsulfonyl(propyl)amino]acetamide
CID 52698039
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid?
The IUPAC name of 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid (CID 51087981) is 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid is CCCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid?
The InChIKey is XXMIGHLSZGIMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-8-15(9-12(16)14-2)21(19,20)11-6-4-10(5-7-11)13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid?
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid is sourced from PubChem (CID 51087981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).