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

C19H22ClFN2O3S — CID 16892778

IUPAC3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)22-9-4-10-23-11-12-26-19(14-23)15-5-2-1-3-6-15/h1-3,5-8,13,19,22H,4,9-12,14H2
InChIKeyVNUWASZBUPZUBV-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.22
Rot. Bonds7

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

3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide (PubChem CID 16892778) has the molecular formula C19H22ClFN2O3S and a molecular weight of 412.91 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
PubChem CID16892778
Molecular FormulaC19H22ClFN2O3S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)22-9-4-10-23-11-12-26-19(14-23)15-5-2-1-3-6-15/h1-3,5-8,13,19,22H,4,9-12,14H2
InChIKeyVNUWASZBUPZUBV-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide (CID 16892778) is 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCOC(c2ccccc2)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide?
The InChIKey is VNUWASZBUPZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)22-9-4-10-23-11-12-26-19(14-23)15-5-2-1-3-6-15/h1-3,5-8,13,19,22H,4,9-12,14H2.
What are the key properties of 3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide has a molecular weight of 412.91 g/mol, XLogP of 3.22, 7 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-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 16892778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).