3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide

C20H24ClFN2O3S — CID 16892865

IUPAC3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H24ClFN2O3S/c21-18-14-17(8-9-19(18)22)28(25,26)23-10-4-5-11-24-12-13-27-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20,23H,4-5,10-13,15H2
InChIKeyRXABJXDCXNPMJW-UHFFFAOYSA-N
MW426.94 g/mol
LogP3.61
Rot. Bonds8

About 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (PubChem CID 16892865) has the molecular formula C20H24ClFN2O3S and a molecular weight of 426.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
PubChem CID16892865
Molecular FormulaC20H24ClFN2O3S
Molecular Weight426.94 g/mol
Exact Mass426.12
IUPAC Name3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H24ClFN2O3S/c21-18-14-17(8-9-19(18)22)28(25,26)23-10-4-5-11-24-12-13-27-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20,23H,4-5,10-13,15H2
InChIKeyRXABJXDCXNPMJW-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-N-(2-methoxy-2-phenyl-ethyl)-benzenesulfonamide
CID 2831758
4-fluoro-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892685
2,4-difluoro-N-(4-(2-phenylmorpholino)butyl)benzenesulfonamide
CID 16892888
3-chloro-4-fluoro-N-(2-oxo-2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16895087
4-((2,5-Difluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895232
4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
4-((3-Chloro-4-fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895243
3-[(2-Chlorophenyl)methoxy]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46153741
2-[2-(4-Chlorophenyl)morpholin-4-yl]ethanesulfonamide
CID 53620454
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
2-chloro-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892770
2-chloro-N-(2-oxo-2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16895079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (CID 16892865) is 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is O=S(=O)(NCCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The InChIKey is RXABJXDCXNPMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3S/c21-18-14-17(8-9-19(18)22)28(25,26)23-10-4-5-11-24-12-13-27-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20,23H,4-5,10-13,15H2.
What are the key properties of 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide has a molecular weight of 426.94 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 16892865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).