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

C23H19FN6O4S — CID 155271603

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C23H19FN6O4S/c1-34-23(31)15-7-8-16(14-5-6-14)22(10-15)35(32,33)27-20-12-21(30-13-26-28-29-30)18(24)11-17(20)19-4-2-3-9-25-19/h2-4,7-14,27H,5-6H2,1H3
InChIKeyMEIGSJIHUHLYBC-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.33
Rot. Bonds7

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

methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 155271603) has the molecular formula C23H19FN6O4S and a molecular weight of 494.51 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID155271603
Molecular FormulaC23H19FN6O4S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C23H19FN6O4S/c1-34-23(31)15-7-8-16(14-5-6-14)22(10-15)35(32,33)27-20-12-21(30-13-26-28-29-30)18(24)11-17(20)19-4-2-3-9-25-19/h2-4,7-14,27H,5-6H2,1H3
InChIKeyMEIGSJIHUHLYBC-UHFFFAOYSA-N
XLogP3.33
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 155271603) is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is MEIGSJIHUHLYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4S/c1-34-23(31)15-7-8-16(14-5-6-14)22(10-15)35(32,33)27-20-12-21(30-13-26-28-29-30)18(24)11-17(20)19-4-2-3-9-25-19/h2-4,7-14,27H,5-6H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 494.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).