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

C22H18FN5O4S — CID 167600305

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H18FN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30)
InChIKeyJQEIHVKSOWOODM-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.14
Rot. Bonds7

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

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167600305) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167600305
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H18FN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30)
InChIKeyJQEIHVKSOWOODM-UHFFFAOYSA-N
XLogP3.14
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.14
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-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271452
Methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 155271473
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
CID 155271479
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
CID 155271577
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-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167632567
3-[[2-(3-Cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633767
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-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
CID 167683971

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (CID 167600305) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is JQEIHVKSOWOODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 467.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167600305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).