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

C22H19ClF2N2O5S — CID 167444846

IUPAC3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O5S/c23-17-7-19(32-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-33(30,31)20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29)
InChIKeyVUVSVLBJXIYEPP-UHFFFAOYSA-N
MW496.92 g/mol
LogP5.01
Rot. Bonds8

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

3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444846) has the molecular formula C22H19ClF2N2O5S and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444846
Molecular FormulaC22H19ClF2N2O5S
Molecular Weight496.92 g/mol
Exact Mass496.07
IUPAC Name3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O5S/c23-17-7-19(32-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-33(30,31)20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29)
InChIKeyVUVSVLBJXIYEPP-UHFFFAOYSA-N
XLogP5.01
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444846) is 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is VUVSVLBJXIYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O5S/c23-17-7-19(32-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-33(30,31)20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29).
What are the key properties of 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 496.92 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).