ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

C23H25NO4S2 — CID 11604680

IUPACethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C23H25NO4S2/c1-3-16-24-17-14-23(15-18-24,22(25)28-4-2)30(26,27)21-12-10-20(11-13-21)29-19-8-6-5-7-9-19/h1,5-13H,4,14-18H2,2H3
InChIKeyMCGJYCIWMHOZET-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.64
Rot. Bonds7

About ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (PubChem CID 11604680) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
PubChem CID11604680
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Nameethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C23H25NO4S2/c1-3-16-24-17-14-23(15-18-24,22(25)28-4-2)30(26,27)21-12-10-20(11-13-21)29-19-8-6-5-7-9-19/h1,5-13H,4,14-18H2,2H3
InChIKeyMCGJYCIWMHOZET-UHFFFAOYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 162254368
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11584241
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (CID 11604680) is ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is C#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The InChIKey is MCGJYCIWMHOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-3-16-24-17-14-23(15-18-24,22(25)28-4-2)30(26,27)21-12-10-20(11-13-21)29-19-8-6-5-7-9-19/h1,5-13H,4,14-18H2,2H3.
What are the key properties of ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is sourced from PubChem (CID 11604680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).