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

C22H19N5O4S — CID 167672985

IUPAC4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19N5O4S/c28-22(29)16-5-7-19(15-3-4-15)21(12-16)32(30,31)13-17-11-18(27-14-23-24-25-27)6-8-20(17)26-9-1-2-10-26/h1-2,5-12,14-15H,3-4,13H2,(H,28,29)
InChIKeyXJKYIMSFXPQTIZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.00
Rot. Bonds7

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

4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167672985) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167672985
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19N5O4S/c28-22(29)16-5-7-19(15-3-4-15)21(12-16)32(30,31)13-17-11-18(27-14-23-24-25-27)6-8-20(17)26-9-1-2-10-26/h1-2,5-12,14-15H,3-4,13H2,(H,28,29)
InChIKeyXJKYIMSFXPQTIZ-UHFFFAOYSA-N
XLogP3.00
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271309
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568648
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568650
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167600305
4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167653190
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167654459
4-Cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271268
4-Cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
CID 155271277
Methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 155271764
4-Cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167561976
4-Cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167573325
3-[[4-Chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167615942

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (CID 167672985) is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is XJKYIMSFXPQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-22(29)16-5-7-19(15-3-4-15)21(12-16)32(30,31)13-17-11-18(27-14-23-24-25-27)6-8-20(17)26-9-1-2-10-26/h1-2,5-12,14-15H,3-4,13H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 449.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 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]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167672985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).