3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid

C19H23N3O9S — CID 156742216

IUPAC3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid
SMILESCCC(=O)O.CN(CCC(=O)O)C(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1
InChIInChI=1S/C16H17N3O7S.C3H6O2/c1-18(8-7-13(20)21)15(22)11-4-2-10(3-5-11)12-6-9-19(27(17,25)26)14(12)16(23)24;1-2-3(4)5/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24)(H2,17,25,26);2H2,1H3,(H,4,5)
InChIKeyHGCYSDBTDDRKIF-UHFFFAOYSA-N
MW469.47 g/mol
LogP0.93
Rot. Bonds8

About 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid

3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid (PubChem CID 156742216) has the molecular formula C19H23N3O9S and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid.

Molecular Properties

Compound Name3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid
PubChem CID156742216
Molecular FormulaC19H23N3O9S
Molecular Weight469.47 g/mol
Exact Mass469.12
IUPAC Name3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid
SMILESCCC(=O)O.CN(CCC(=O)O)C(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1
InChIInChI=1S/C16H17N3O7S.C3H6O2/c1-18(8-7-13(20)21)15(22)11-4-2-10(3-5-11)12-6-9-19(27(17,25)26)14(12)16(23)24;1-2-3(4)5/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24)(H2,17,25,26);2H2,1H3,(H,4,5)
InChIKeyHGCYSDBTDDRKIF-UHFFFAOYSA-N
XLogP0.93
TPSA197.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid?
The IUPAC name of 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid (CID 156742216) is 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid.
What is the SMILES notation for 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid?
The canonical SMILES for 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid is CCC(=O)O.CN(CCC(=O)O)C(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid?
The InChIKey is HGCYSDBTDDRKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S.C3H6O2/c1-18(8-7-13(20)21)15(22)11-4-2-10(3-5-11)12-6-9-19(27(17,25)26)14(12)16(23)24;1-2-3(4)5/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24)(H2,17,25,26);2H2,1H3,(H,4,5).
What are the key properties of 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid?
3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid has a molecular weight of 469.47 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-carboxyethyl(methyl)carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propanoic acid is sourced from PubChem (CID 156742216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).