3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C21H18ClFN2O6S — CID 167444817

IUPAC3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2(F)COC2)cc1Cl
InChIInChI=1S/C21H18ClFN2O6S/c22-16-7-18(31-11-21(23)9-30-10-21)17(5-14(16)8-24)25-32(28,29)19-6-13(20(26)27)3-4-15(19)12-1-2-12/h3-7,12,25H,1-2,9-11H2,(H,26,27)
InChIKeyRPLBASDSLDNXFQ-UHFFFAOYSA-N
MW480.90 g/mol
LogP3.71
Rot. Bonds8

About 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444817) has the molecular formula C21H18ClFN2O6S and a molecular weight of 480.90 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444817
Molecular FormulaC21H18ClFN2O6S
Molecular Weight480.90 g/mol
Exact Mass480.06
IUPAC Name3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2(F)COC2)cc1Cl
InChIInChI=1S/C21H18ClFN2O6S/c22-16-7-18(31-11-21(23)9-30-10-21)17(5-14(16)8-24)25-32(28,29)19-6-13(20(26)27)3-4-15(19)12-1-2-12/h3-7,12,25H,1-2,9-11H2,(H,26,27)
InChIKeyRPLBASDSLDNXFQ-UHFFFAOYSA-N
XLogP3.71
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444817) is 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2(F)COC2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is RPLBASDSLDNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6S/c22-16-7-18(31-11-21(23)9-30-10-21)17(5-14(16)8-24)25-32(28,29)19-6-13(20(26)27)3-4-15(19)12-1-2-12/h3-7,12,25H,1-2,9-11H2,(H,26,27).
What are the key properties of 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 480.90 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).