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

C22H23FN6O4S — CID 147131147

IUPAC4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2N2CCCCC2)c1
InChIInChI=1S/C22H23FN6O4S/c23-17-11-20(28-8-2-1-3-9-28)18(12-19(17)29-13-24-26-27-29)25-34(32,33)21-10-15(22(30)31)6-7-16(21)14-4-5-14/h6-7,10-14,25H,1-5,8-9H2,(H,30,31)
InChIKeyBQGAOQPZRVOXKS-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.17
Rot. Bonds7

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

4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 147131147) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID147131147
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2N2CCCCC2)c1
InChIInChI=1S/C22H23FN6O4S/c23-17-11-20(28-8-2-1-3-9-28)18(12-19(17)29-13-24-26-27-29)25-34(32,33)21-10-15(22(30)31)6-7-16(21)14-4-5-14/h6-7,10-14,25H,1-5,8-9H2,(H,30,31)
InChIKeyBQGAOQPZRVOXKS-UHFFFAOYSA-N
XLogP3.17
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 147131147) is 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2N2CCCCC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is BQGAOQPZRVOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c23-17-11-20(28-8-2-1-3-9-28)18(12-19(17)29-13-24-26-27-29)25-34(32,33)21-10-15(22(30)31)6-7-16(21)14-4-5-14/h6-7,10-14,25H,1-5,8-9H2,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 486.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-piperidin-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 147131147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).