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

C22H20N6O4S — CID 155271764

IUPACmethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C22H20N6O4S/c1-32-22(29)16-6-8-18(15-4-5-15)21(12-16)33(30,31)24-19-13-17(28-14-23-25-26-28)7-9-20(19)27-10-2-3-11-27/h2-3,6-15,24H,4-5H2,1H3
InChIKeyXFAYIPBRSOVBOE-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.92
Rot. Bonds7

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

methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 155271764) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID155271764
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Namemethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1
InChIInChI=1S/C22H20N6O4S/c1-32-22(29)16-6-8-18(15-4-5-15)21(12-16)33(30,31)24-19-13-17(28-14-23-25-26-28)7-9-20(19)27-10-2-3-11-27/h2-3,6-15,24H,4-5H2,1H3
InChIKeyXFAYIPBRSOVBOE-UHFFFAOYSA-N
XLogP2.92
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.92
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-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 155271764) is methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is XFAYIPBRSOVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-32-22(29)16-6-8-18(15-4-5-15)21(12-16)33(30,31)24-19-13-17(28-14-23-25-26-28)7-9-20(19)27-10-2-3-11-27/h2-3,6-15,24H,4-5H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 464.51 g/mol, XLogP of 2.92, 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-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).