4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid

C21H18N6O4S — CID 155271268

IUPAC4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C21H18N6O4S/c28-21(29)15-5-7-17(14-3-4-14)20(11-15)32(30,31)23-18-12-16(27-13-22-24-25-27)6-8-19(18)26-9-1-2-10-26/h1-2,5-14,23H,3-4H2,(H,28,29)
InChIKeyFEQUTXHFSPQHPO-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.83
Rot. Bonds7

About 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271268) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271268
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C21H18N6O4S/c28-21(29)15-5-7-17(14-3-4-14)20(11-15)32(30,31)23-18-12-16(27-13-22-24-25-27)6-8-19(18)26-9-1-2-10-26/h1-2,5-14,23H,3-4H2,(H,28,29)
InChIKeyFEQUTXHFSPQHPO-UHFFFAOYSA-N
XLogP2.83
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 155271268) is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is FEQUTXHFSPQHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c28-21(29)15-5-7-17(14-3-4-14)20(11-15)32(30,31)23-18-12-16(27-13-22-24-25-27)6-8-19(18)26-9-1-2-10-26/h1-2,5-14,23H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 450.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).