5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid

C16H18N2O5S2 — CID 122110930

IUPAC5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-17-25(22,23)13-6-2-11(3-7-13)4-9-15(19)18-10-12-5-8-14(24-12)16(20)21/h2-3,5-8,17H,4,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyCARCYHZMANTSNE-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.60
Rot. Bonds8

About 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid

5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110930) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
PubChem CID122110930
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-17-25(22,23)13-6-2-11(3-7-13)4-9-15(19)18-10-12-5-8-14(24-12)16(20)21/h2-3,5-8,17H,4,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyCARCYHZMANTSNE-UHFFFAOYSA-N
XLogP1.60
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
N-(2-amino-2-methylpropyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 119629648
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
N-(2,2-diphenylethyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27770572
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165
2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
CID 119225063
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
3-[4-(methylsulfamoyl)phenyl]-N-(3-phenylprop-2-ynyl)propanamide
CID 51332572
N-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007299

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid (CID 122110930) is 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid is CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is CARCYHZMANTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-17-25(22,23)13-6-2-11(3-7-13)4-9-15(19)18-10-12-5-8-14(24-12)16(20)21/h2-3,5-8,17H,4,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid?
5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).