2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C17H27FN2O3S — CID 70733213

IUPAC2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOCCCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1F
InChIInChI=1S/C17H27FN2O3S/c1-14-5-6-17(16(18)13-14)24(21,22)20(9-4-12-23-3)15-7-10-19(2)11-8-15/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyURTRIIDOFIPLQW-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.26
Rot. Bonds7

About 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 70733213) has the molecular formula C17H27FN2O3S and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID70733213
Molecular FormulaC17H27FN2O3S
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOCCCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1F
InChIInChI=1S/C17H27FN2O3S/c1-14-5-6-17(16(18)13-14)24(21,22)20(9-4-12-23-3)15-7-10-19(2)11-8-15/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyURTRIIDOFIPLQW-UHFFFAOYSA-N
XLogP2.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.26
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 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 70733213) is 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is COCCCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is URTRIIDOFIPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3S/c1-14-5-6-17(16(18)13-14)24(21,22)20(9-4-12-23-3)15-7-10-19(2)11-8-15/h5-6,13,15H,4,7-12H2,1-3H3.
What are the key properties of 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 358.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 70733213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).