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

C22H19FN6O4S — CID 155271473

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H19FN6O4S/c1-33-22(30)15-6-7-16(14-4-5-14)21(10-15)34(31,32)25-18-12-19(29-13-24-26-27-29)17(23)11-20(18)28-8-2-3-9-28/h2-3,6-14,25H,4-5H2,1H3
InChIKeyXARSKSHPHNEHLO-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.06
Rot. Bonds7

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

methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 155271473) has the molecular formula C22H19FN6O4S and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID155271473
Molecular FormulaC22H19FN6O4S
Molecular Weight482.50 g/mol
Exact Mass482.12
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H19FN6O4S/c1-33-22(30)15-6-7-16(14-4-5-14)21(10-15)34(31,32)25-18-12-19(29-13-24-26-27-29)17(23)11-20(18)28-8-2-3-9-28/h2-3,6-14,25H,4-5H2,1H3
InChIKeyXARSKSHPHNEHLO-UHFFFAOYSA-N
XLogP3.06
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.06
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-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 155271473) is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is XARSKSHPHNEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4S/c1-33-22(30)15-6-7-16(14-4-5-14)21(10-15)34(31,32)25-18-12-19(29-13-24-26-27-29)17(23)11-20(18)28-8-2-3-9-28/h2-3,6-14,25H,4-5H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 482.50 g/mol, XLogP of 3.06, 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-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).