methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

C25H28FN5O5S — CID 171482246

IUPACmethyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C25H28FN5O5S/c1-25(2)10-4-5-23(25)36-21-12-18(26)20(31-14-27-29-30-31)13-19(21)28-37(33,34)22-11-16(24(32)35-3)8-9-17(22)15-6-7-15/h8-9,11-15,23,28H,4-7,10H2,1-3H3/t23-/m1/s1
InChIKeyONQYYLYADIFEKI-HSZRJFAPSA-N
MW529.59 g/mol
LogP4.22
Rot. Bonds8

About methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 171482246) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID171482246
Molecular FormulaC25H28FN5O5S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC Namemethyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C25H28FN5O5S/c1-25(2)10-4-5-23(25)36-21-12-18(26)20(31-14-27-29-30-31)13-19(21)28-37(33,34)22-11-16(24(32)35-3)8-9-17(22)15-6-7-15/h8-9,11-15,23,28H,4-7,10H2,1-3H3/t23-/m1/s1
InChIKeyONQYYLYADIFEKI-HSZRJFAPSA-N
XLogP4.22
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.22
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-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 171482246) is methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is ONQYYLYADIFEKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c1-25(2)10-4-5-23(25)36-21-12-18(26)20(31-14-27-29-30-31)13-19(21)28-37(33,34)22-11-16(24(32)35-3)8-9-17(22)15-6-7-15/h8-9,11-15,23,28H,4-7,10H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 4.22, 8 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-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 171482246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).