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

C21H27FN2O3S — CID 16892895

IUPAC4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C21H27FN2O3S/c1-17-15-19(22)9-10-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3
InChIKeyKBGZMQLGIZXWMZ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.27
Rot. Bonds8

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

4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (PubChem CID 16892895) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
PubChem CID16892895
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C21H27FN2O3S/c1-17-15-19(22)9-10-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3
InChIKeyKBGZMQLGIZXWMZ-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.27
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 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (CID 16892895) is 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1.
What is the InChIKey of 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The InChIKey is KBGZMQLGIZXWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-17-15-19(22)9-10-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3.
What are the key properties of 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 16892895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).