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

C22H17FN6O4S — CID 155271452

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C22H17FN6O4S/c23-17-10-16(18-3-1-2-8-24-18)19(11-20(17)29-12-25-27-28-29)26-34(32,33)21-9-14(22(30)31)6-7-15(21)13-4-5-13/h1-3,6-13,26H,4-5H2,(H,30,31)
InChIKeyDFVIMMNBIIKSMB-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.24
Rot. Bonds7

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

4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271452) has the molecular formula C22H17FN6O4S and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271452
Molecular FormulaC22H17FN6O4S
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C22H17FN6O4S/c23-17-10-16(18-3-1-2-8-24-18)19(11-20(17)29-12-25-27-28-29)26-34(32,33)21-9-14(22(30)31)6-7-15(21)13-4-5-13/h1-3,6-13,26H,4-5H2,(H,30,31)
InChIKeyDFVIMMNBIIKSMB-UHFFFAOYSA-N
XLogP3.24
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.24
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-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 155271452) is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is DFVIMMNBIIKSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O4S/c23-17-10-16(18-3-1-2-8-24-18)19(11-20(17)29-12-25-27-28-29)26-34(32,33)21-9-14(22(30)31)6-7-15(21)13-4-5-13/h1-3,6-13,26H,4-5H2,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 480.48 g/mol, XLogP of 3.24, 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-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).