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

C24H26FN5O5S — CID 167444939

IUPAC4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESCC1(C)CCC[C@H]1Oc1cc(F)c(-n2cnnn2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C24H26FN5O5S/c1-24(2)9-3-4-22(24)35-20-11-17(25)19(30-13-26-28-29-30)12-18(20)27-36(33,34)21-10-15(23(31)32)7-8-16(21)14-5-6-14/h7-8,10-14,22,27H,3-6,9H2,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyOCNZZQQGGSSPNH-JOCHJYFZSA-N
MW515.57 g/mol
LogP4.14
Rot. Bonds8

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

4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 167444939) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID167444939
Molecular FormulaC24H26FN5O5S
Molecular Weight515.57 g/mol
Exact Mass515.16
IUPAC Name4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESCC1(C)CCC[C@H]1Oc1cc(F)c(-n2cnnn2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C24H26FN5O5S/c1-24(2)9-3-4-22(24)35-20-11-17(25)19(30-13-26-28-29-30)12-18(20)27-36(33,34)21-10-15(23(31)32)7-8-16(21)14-5-6-14/h7-8,10-14,22,27H,3-6,9H2,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyOCNZZQQGGSSPNH-JOCHJYFZSA-N
XLogP4.14
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 167444939) is 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is CC1(C)CCC[C@H]1Oc1cc(F)c(-n2cnnn2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is OCNZZQQGGSSPNH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-24(2)9-3-4-22(24)35-20-11-17(25)19(30-13-26-28-29-30)12-18(20)27-36(33,34)21-10-15(23(31)32)7-8-16(21)14-5-6-14/h7-8,10-14,22,27H,3-6,9H2,1-2H3,(H,31,32)/t22-/m1/s1.
What are the key properties of 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 515.57 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 167444939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).