4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide

C21H30N2O3S2 — CID 16888327

IUPAC4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1C
InChIInChI=1S/C21H30N2O3S2/c1-4-26-21-16(2)12-20(13-17(21)3)28(24,25)22-14-18-7-9-23(10-8-18)15-19-6-5-11-27-19/h5-6,11-13,18,22H,4,7-10,14-15H2,1-3H3
InChIKeyMKVNDIHDBOYNGJ-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.95
Rot. Bonds8

About 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide

4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 16888327) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID16888327
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Name4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1C
InChIInChI=1S/C21H30N2O3S2/c1-4-26-21-16(2)12-20(13-17(21)3)28(24,25)22-14-18-7-9-23(10-8-18)15-19-6-5-11-27-19/h5-6,11-13,18,22H,4,7-10,14-15H2,1-3H3
InChIKeyMKVNDIHDBOYNGJ-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888328
4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 130227758
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3,5-dimethylbenzenesulfonamide
CID 16887649
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
N-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 16887788
2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62591872
1-(3-chlorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888338
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 16888241
(2R)-2-ethoxy-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 95149836
3,6-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrazin-2-amine
CID 133469202
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16888199

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 16888327) is 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is CCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1C.
What is the InChIKey of 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is MKVNDIHDBOYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-4-26-21-16(2)12-20(13-17(21)3)28(24,25)22-14-18-7-9-23(10-8-18)15-19-6-5-11-27-19/h5-6,11-13,18,22H,4,7-10,14-15H2,1-3H3.
What are the key properties of 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 422.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 16888327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).