ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

C22H29NO5S2 — CID 25381536

IUPACethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C22H29NO5S2/c1-5-28-21(24)22(15-18-6-8-19(27-4)9-7-18)10-12-23(13-11-22)30(25,26)20-14-16(2)29-17(20)3/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyGNPXUGSCMLNAJV-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.95
Rot. Bonds7

About ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 25381536) has the molecular formula C22H29NO5S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID25381536
Molecular FormulaC22H29NO5S2
Molecular Weight451.61 g/mol
Exact Mass451.15
IUPAC Nameethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C22H29NO5S2/c1-5-28-21(24)22(15-18-6-8-19(27-4)9-7-18)10-12-23(13-11-22)30(25,26)20-14-16(2)29-17(20)3/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyGNPXUGSCMLNAJV-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149537
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 42191586
ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
CID 42360252
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
CID 25298390
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018
ethyl 4-(aminomethyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 70833458
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 60592066
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 26410876

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate (CID 25381536) is ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1.
What is the InChIKey of ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is GNPXUGSCMLNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S2/c1-5-28-21(24)22(15-18-6-8-19(27-4)9-7-18)10-12-23(13-11-22)30(25,26)20-14-16(2)29-17(20)3/h6-9,14H,5,10-13,15H2,1-4H3.
What are the key properties of ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25381536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).