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

C25H28FN5O5S — CID 167444974

IUPACmethyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(c2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)C2CC2)c1
InChIInChI=1S/C25H28FN5O5S/c1-25(2)11-5-8-23(25)36-22-13-19(26)20(30-15-27-28-29-30)14-21(22)31(17-9-10-17)37(33,34)18-7-4-6-16(12-18)24(32)35-3/h4,6-7,12-15,17,23H,5,8-11H2,1-3H3/t23-/m1/s1
InChIKeyMZMHAYQOGZPOFK-HSZRJFAPSA-N
MW529.59 g/mol
LogP3.90
Rot. Bonds8

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

methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 167444974) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID167444974
Molecular FormulaC25H28FN5O5S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC Namemethyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(c2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)C2CC2)c1
InChIInChI=1S/C25H28FN5O5S/c1-25(2)11-5-8-23(25)36-22-13-19(26)20(30-15-27-28-29-30)14-21(22)31(17-9-10-17)37(33,34)18-7-4-6-16(12-18)24(32)35-3/h4,6-7,12-15,17,23H,5,8-11H2,1-3H3/t23-/m1/s1
InChIKeyMZMHAYQOGZPOFK-HSZRJFAPSA-N
XLogP3.90
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 167444974) is methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(c2cc(-n3cnnn3)c(F)cc2O[C@@H]2CCCC2(C)C)C2CC2)c1.
What is the InChIKey of methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is MZMHAYQOGZPOFK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c1-25(2)11-5-8-23(25)36-22-13-19(26)20(30-15-27-28-29-30)14-21(22)31(17-9-10-17)37(33,34)18-7-4-6-16(12-18)24(32)35-3/h4,6-7,12-15,17,23H,5,8-11H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 3-[cyclopropyl-[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 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 167444974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).