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

C28H31ClF2N2O3S — CID 22275717

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccc1OCCCN1CCCCC1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31ClF2N2O3S/c1-21(25-8-3-4-9-28(25)36-19-7-18-32-16-5-2-6-17-32)33(27-20-23(30)12-15-26(27)31)37(34,35)24-13-10-22(29)11-14-24/h3-4,8-15,20-21H,2,5-7,16-19H2,1H3
InChIKeyWSACYBAWHVTHKU-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.83
Rot. Bonds10

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide (PubChem CID 22275717) has the molecular formula C28H31ClF2N2O3S and a molecular weight of 549.08 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide
PubChem CID22275717
Molecular FormulaC28H31ClF2N2O3S
Molecular Weight549.08 g/mol
Exact Mass548.17
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccc1OCCCN1CCCCC1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31ClF2N2O3S/c1-21(25-8-3-4-9-28(25)36-19-7-18-32-16-5-2-6-17-32)33(27-20-23(30)12-15-26(27)31)37(34,35)24-13-10-22(29)11-14-24/h3-4,8-15,20-21H,2,5-7,16-19H2,1H3
InChIKeyWSACYBAWHVTHKU-UHFFFAOYSA-N
XLogP6.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.83
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-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide (CID 22275717) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide is CC(c1ccccc1OCCCN1CCCCC1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide?
The InChIKey is WSACYBAWHVTHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N2O3S/c1-21(25-8-3-4-9-28(25)36-19-7-18-32-16-5-2-6-17-32)33(27-20-23(30)12-15-26(27)31)37(34,35)24-13-10-22(29)11-14-24/h3-4,8-15,20-21H,2,5-7,16-19H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide has a molecular weight of 549.08 g/mol, XLogP of 6.83, 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-[1-[2-(3-piperidin-1-ylpropoxy)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 22275717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).