3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide

C21H27FN2O3S — CID 16891167

IUPAC3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCC3)cc2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-27-21-12-11-19(16-20(21)22)28(25,26)23-13-5-6-17-7-9-18(10-8-17)24-14-3-2-4-15-24/h7-12,16,23H,2-6,13-15H2,1H3
InChIKeyCOTWJKTVTHBWHA-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.74
Rot. Bonds8

About 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide (PubChem CID 16891167) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
PubChem CID16891167
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCC3)cc2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-27-21-12-11-19(16-20(21)22)28(25,26)23-13-5-6-17-7-9-18(10-8-17)24-14-3-2-4-15-24/h7-12,16,23H,2-6,13-15H2,1H3
InChIKeyCOTWJKTVTHBWHA-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890912
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918
3,4-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890585
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide (CID 16891167) is 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCC3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide?
The InChIKey is COTWJKTVTHBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-27-21-12-11-19(16-20(21)22)28(25,26)23-13-5-6-17-7-9-18(10-8-17)24-14-3-2-4-15-24/h7-12,16,23H,2-6,13-15H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide is sourced from PubChem (CID 16891167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).