4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide

C19H25FN2O3S2 — CID 16888328

IUPAC4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1F
InChIInChI=1S/C19H25FN2O3S2/c1-2-25-19-6-5-17(12-18(19)20)27(23,24)21-13-15-7-9-22(10-8-15)14-16-4-3-11-26-16/h3-6,11-12,15,21H,2,7-10,13-14H2,1H3
InChIKeyHZBUSYLLCWEWBF-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.48
Rot. Bonds8

About 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 16888328) has the molecular formula C19H25FN2O3S2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID16888328
Molecular FormulaC19H25FN2O3S2
Molecular Weight412.55 g/mol
Exact Mass412.13
IUPAC Name4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1F
InChIInChI=1S/C19H25FN2O3S2/c1-2-25-19-6-5-17(12-18(19)20)27(23,24)21-13-15-7-9-22(10-8-15)14-16-4-3-11-26-16/h3-6,11-12,15,21H,2,7-10,13-14H2,1H3
InChIKeyHZBUSYLLCWEWBF-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 16888328) is 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is HZBUSYLLCWEWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3S2/c1-2-25-19-6-5-17(12-18(19)20)27(23,24)21-13-15-7-9-22(10-8-15)14-16-4-3-11-26-16/h3-6,11-12,15,21H,2,7-10,13-14H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 412.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 16888328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).