3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid

C15H17N3O7S — CID 166591578

IUPAC3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(C(=O)NC[C@@H](O)CO)cc2)c1C(=O)O
InChIInChI=1S/C15H17N3O7S/c16-26(24,25)18-6-5-12(13(18)15(22)23)9-1-3-10(4-2-9)14(21)17-7-11(20)8-19/h1-6,11,19-20H,7-8H2,(H,17,21)(H,22,23)(H2,16,24,25)/t11-/m1/s1
InChIKeyWOLHKQBWYYGJCP-LLVKDONJSA-N
MW383.38 g/mol
LogP-1.01
Rot. Bonds7

About 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid

3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid (PubChem CID 166591578) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid
PubChem CID166591578
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(C(=O)NC[C@@H](O)CO)cc2)c1C(=O)O
InChIInChI=1S/C15H17N3O7S/c16-26(24,25)18-6-5-12(13(18)15(22)23)9-1-3-10(4-2-9)14(21)17-7-11(20)8-19/h1-6,11,19-20H,7-8H2,(H,17,21)(H,22,23)(H2,16,24,25)/t11-/m1/s1
InChIKeyWOLHKQBWYYGJCP-LLVKDONJSA-N
XLogP-1.01
TPSA171.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid (CID 166591578) is 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid is NS(=O)(=O)n1ccc(-c2ccc(C(=O)NC[C@@H](O)CO)cc2)c1C(=O)O.
What is the InChIKey of 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid?
The InChIKey is WOLHKQBWYYGJCP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O7S/c16-26(24,25)18-6-5-12(13(18)15(22)23)9-1-3-10(4-2-9)14(21)17-7-11(20)8-19/h1-6,11,19-20H,7-8H2,(H,17,21)(H,22,23)(H2,16,24,25)/t11-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid?
3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of -1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 166591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).