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

C17H20ClFN2O2S2 — CID 16888277

IUPAC3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(Cc2cccs2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O2S2/c18-16-10-15(3-4-17(16)19)25(22,23)20-11-13-5-7-21(8-6-13)12-14-2-1-9-24-14/h1-4,9-10,13,20H,5-8,11-12H2
InChIKeyQGIBKIGOBPAVLU-UHFFFAOYSA-N
MW402.94 g/mol
LogP3.73
Rot. Bonds6

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

3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 16888277) has the molecular formula C17H20ClFN2O2S2 and a molecular weight of 402.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID16888277
Molecular FormulaC17H20ClFN2O2S2
Molecular Weight402.94 g/mol
Exact Mass402.06
IUPAC Name3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(Cc2cccs2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O2S2/c18-16-10-15(3-4-17(16)19)25(22,23)20-11-13-5-7-21(8-6-13)12-14-2-1-9-24-14/h1-4,9-10,13,20H,5-8,11-12H2
InChIKeyQGIBKIGOBPAVLU-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 16888277) is 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(Cc2cccs2)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is QGIBKIGOBPAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2S2/c18-16-10-15(3-4-17(16)19)25(22,23)20-11-13-5-7-21(8-6-13)12-14-2-1-9-24-14/h1-4,9-10,13,20H,5-8,11-12H2.
What are the key properties of 3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 402.94 g/mol, XLogP of 3.73, 6 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-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 16888277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).