3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C23H23FN2O5S — CID 167444866

IUPAC3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(OCC2(F)CCC2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N
InChIInChI=1S/C23H23FN2O5S/c1-14-9-20(31-13-23(24)7-2-8-23)19(10-17(14)12-25)26-32(29,30)21-11-16(22(27)28)5-6-18(21)15-3-4-15/h5-6,9-11,15,26H,2-4,7-8,13H2,1H3,(H,27,28)
InChIKeyBLGSLJQDYLPVQE-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.51
Rot. Bonds8

About 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444866) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444866
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(OCC2(F)CCC2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N
InChIInChI=1S/C23H23FN2O5S/c1-14-9-20(31-13-23(24)7-2-8-23)19(10-17(14)12-25)26-32(29,30)21-11-16(22(27)28)5-6-18(21)15-3-4-15/h5-6,9-11,15,26H,2-4,7-8,13H2,1H3,(H,27,28)
InChIKeyBLGSLJQDYLPVQE-UHFFFAOYSA-N
XLogP4.51
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444866) is 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is Cc1cc(OCC2(F)CCC2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N.
What is the InChIKey of 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is BLGSLJQDYLPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-14-9-20(31-13-23(24)7-2-8-23)19(10-17(14)12-25)26-32(29,30)21-11-16(22(27)28)5-6-18(21)15-3-4-15/h5-6,9-11,15,26H,2-4,7-8,13H2,1H3,(H,27,28).
What are the key properties of 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).