ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C26H37N3O5S2 — CID 110830415

IUPACethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(CC)CC)c2)CC1
InChIInChI=1S/C26H37N3O5S2/c1-4-28(5-2)23(25-11-8-16-35-25)18-27-19-24(30)21-9-7-10-22(17-21)36(32,33)29-14-12-20(13-15-29)26(31)34-6-3/h7-11,16-17,20,23,27H,4-6,12-15,18-19H2,1-3H3
InChIKeyDQHVWBSKHVTHBG-UHFFFAOYSA-N
MW535.73 g/mol
LogP3.57
Rot. Bonds13

About ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110830415) has the molecular formula C26H37N3O5S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110830415
Molecular FormulaC26H37N3O5S2
Molecular Weight535.73 g/mol
Exact Mass535.22
IUPAC Nameethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(CC)CC)c2)CC1
InChIInChI=1S/C26H37N3O5S2/c1-4-28(5-2)23(25-11-8-16-35-25)18-27-19-24(30)21-9-7-10-22(17-21)36(32,33)29-14-12-20(13-15-29)26(31)34-6-3/h7-11,16-17,20,23,27H,4-6,12-15,18-19H2,1-3H3
InChIKeyDQHVWBSKHVTHBG-UHFFFAOYSA-N
XLogP3.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110830415) is ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(CC)CC)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is DQHVWBSKHVTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S2/c1-4-28(5-2)23(25-11-8-16-35-25)18-27-19-24(30)21-9-7-10-22(17-21)36(32,33)29-14-12-20(13-15-29)26(31)34-6-3/h7-11,16-17,20,23,27H,4-6,12-15,18-19H2,1-3H3.
What are the key properties of ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 535.73 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110830415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).