4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide

C27H28ClF3N2O3S — CID 22276200

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)ccc1OCCCN1CCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C27H28ClF3N2O3S/c28-21-5-9-24(10-6-21)37(34,35)33(26-18-23(30)7-11-25(26)31)19-20-17-22(29)8-12-27(20)36-16-4-15-32-13-2-1-3-14-32/h5-12,17-18H,1-4,13-16,19H2
InChIKeyCCJUEHPWIUHEHU-UHFFFAOYSA-N
MW553.05 g/mol
LogP6.41
Rot. Bonds10

About 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 22276200) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
PubChem CID22276200
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)ccc1OCCCN1CCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C27H28ClF3N2O3S/c28-21-5-9-24(10-6-21)37(34,35)33(26-18-23(30)7-11-25(26)31)19-20-17-22(29)8-12-27(20)36-16-4-15-32-13-2-1-3-14-32/h5-12,17-18H,1-4,13-16,19H2
InChIKeyCCJUEHPWIUHEHU-UHFFFAOYSA-N
XLogP6.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide (CID 22276200) is 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)ccc1OCCCN1CCCCC1)c1cc(F)ccc1F.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is CCJUEHPWIUHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c28-21-5-9-24(10-6-21)37(34,35)33(26-18-23(30)7-11-25(26)31)19-20-17-22(29)8-12-27(20)36-16-4-15-32-13-2-1-3-14-32/h5-12,17-18H,1-4,13-16,19H2.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 553.05 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-fluoro-2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 22276200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).