3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid

C20H17N3O4S — CID 155271519

IUPAC3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-n1cccc1
InChIInChI=1S/C20H17N3O4S/c1-2-15-6-7-16(20(24)25)12-19(15)28(26,27)22-17-11-14(13-21)5-8-18(17)23-9-3-4-10-23/h3-12,22H,2H2,1H3,(H,24,25)
InChIKeyDOXUKIMSHLEUOM-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.41
Rot. Bonds6

About 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid

3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid (PubChem CID 155271519) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
PubChem CID155271519
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-n1cccc1
InChIInChI=1S/C20H17N3O4S/c1-2-15-6-7-16(20(24)25)12-19(15)28(26,27)22-17-11-14(13-21)5-8-18(17)23-9-3-4-10-23/h3-12,22H,2H2,1H3,(H,24,25)
InChIKeyDOXUKIMSHLEUOM-UHFFFAOYSA-N
XLogP3.41
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 155271253
methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155272018
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
CID 56797701
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271684
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387125
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid (CID 155271519) is 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-n1cccc1.
What is the InChIKey of 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is DOXUKIMSHLEUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-15-6-7-16(20(24)25)12-19(15)28(26,27)22-17-11-14(13-21)5-8-18(17)23-9-3-4-10-23/h3-12,22H,2H2,1H3,(H,24,25).
What are the key properties of 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid?
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 395.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 155271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).