3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid

C17H20N2O5S — CID 119191230

IUPAC3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H20N2O5S/c1-3-18(10-9-16(20)21)17(22)14-8-11-19(12-14)25(23,24)15-6-4-13(2)5-7-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyGMTTVGYGZWUSQN-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.97
Rot. Bonds7

About 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid

3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 119191230) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
PubChem CID119191230
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H20N2O5S/c1-3-18(10-9-16(20)21)17(22)14-8-11-19(12-14)25(23,24)15-6-4-13(2)5-7-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyGMTTVGYGZWUSQN-UHFFFAOYSA-N
XLogP1.97
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
CID 2764521
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
3-[ethyl-(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 61008278
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid (CID 119191230) is 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid?
The InChIKey is GMTTVGYGZWUSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-18(10-9-16(20)21)17(22)14-8-11-19(12-14)25(23,24)15-6-4-13(2)5-7-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid?
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119191230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).