4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C14H11N3O6S — CID 51106763

IUPAC4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESNC(=O)c1oc2ccccc2c1NS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H11N3O6S/c15-13(18)12-11(8-3-1-2-4-10(8)23-12)17-24(21,22)7-5-9(14(19)20)16-6-7/h1-6,16-17H,(H2,15,18)(H,19,20)
InChIKeyLFGKRMAEXSWFRU-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.36
Rot. Bonds5

About 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 51106763) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID51106763
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC Name4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESNC(=O)c1oc2ccccc2c1NS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H11N3O6S/c15-13(18)12-11(8-3-1-2-4-10(8)23-12)17-24(21,22)7-5-9(14(19)20)16-6-7/h1-6,16-17H,(H2,15,18)(H,19,20)
InChIKeyLFGKRMAEXSWFRU-UHFFFAOYSA-N
XLogP1.36
TPSA155.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

WO2022081807, Example 176
CID 166595724
4-(1-Benzofuran-2-carbonylamino)-2-(6-methyl-3-pyridinyl)thiophene-3-carboxylic acid
CID 58191497
(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59788443
4-(1-benzofuran-2-carbonylamino)-2-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 68393438
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68711004
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68714916
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68716404
(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 69150203
(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 69150204
2-[[4-[5-(1-Benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 72562548
(2R)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 143068196
N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16358142

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 51106763) is 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is NC(=O)c1oc2ccccc2c1NS(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is LFGKRMAEXSWFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S/c15-13(18)12-11(8-3-1-2-4-10(8)23-12)17-24(21,22)7-5-9(14(19)20)16-6-7/h1-6,16-17H,(H2,15,18)(H,19,20).
What are the key properties of 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyl-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 51106763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).