3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid

C22H21FN2O5S — CID 167444812

IUPAC3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F
InChIInChI=1S/C22H21FN2O5S/c23-18-11-20(30-16-3-1-2-4-16)19(9-15(18)12-24)25-31(28,29)21-10-14(22(26)27)7-8-17(21)13-5-6-13/h7-11,13,16,25H,1-6H2,(H,26,27)
InChIKeyWCODAOBURWIDAO-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.40
Rot. Bonds7

About 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444812) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444812
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F
InChIInChI=1S/C22H21FN2O5S/c23-18-11-20(30-16-3-1-2-4-16)19(9-15(18)12-24)25-31(28,29)21-10-14(22(26)27)7-8-17(21)13-5-6-13/h7-11,13,16,25H,1-6H2,(H,26,27)
InChIKeyWCODAOBURWIDAO-UHFFFAOYSA-N
XLogP4.40
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.40
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-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444812) is 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F.
What is the InChIKey of 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is WCODAOBURWIDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c23-18-11-20(30-16-3-1-2-4-16)19(9-15(18)12-24)25-31(28,29)21-10-14(22(26)27)7-8-17(21)13-5-6-13/h7-11,13,16,25H,1-6H2,(H,26,27).
What are the key properties of 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 444.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).