ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate

C22H32N2O6S2 — CID 39774866

IUPACethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H32N2O6S2/c1-2-30-22(25)24-11-9-18(10-12-24)23-20-14-31(26,27)15-21(20)32(28,29)19-8-7-16-5-3-4-6-17(16)13-19/h7-8,13,18,20-21,23H,2-6,9-12,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyOAIPMQUPLPPEJC-SFTDATJTSA-N
MW484.64 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate (PubChem CID 39774866) has the molecular formula C22H32N2O6S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
PubChem CID39774866
Molecular FormulaC22H32N2O6S2
Molecular Weight484.64 g/mol
Exact Mass484.17
IUPAC Nameethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H32N2O6S2/c1-2-30-22(25)24-11-9-18(10-12-24)23-20-14-31(26,27)15-21(20)32(28,29)19-8-7-16-5-3-4-6-17(16)13-19/h7-8,13,18,20-21,23H,2-6,9-12,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyOAIPMQUPLPPEJC-SFTDATJTSA-N
XLogP1.72
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
CID 39775249
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774882
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 26945549
(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774805
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
ethyl 4-[(2-methylsulfonylcyclopentyl)amino]piperidine-1-carboxylate
CID 65046809
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 20898028
ethyl 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)piperidine-1-carboxylate
CID 43792537
(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774538
ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
CID 108848294
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate (CID 39774866) is ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is OAIPMQUPLPPEJC-SFTDATJTSA-N. The full InChI is InChI=1S/C22H32N2O6S2/c1-2-30-22(25)24-11-9-18(10-12-24)23-20-14-31(26,27)15-21(20)32(28,29)19-8-7-16-5-3-4-6-17(16)13-19/h7-8,13,18,20-21,23H,2-6,9-12,14-15H2,1H3/t20-,21-/m0/s1.
What are the key properties of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 39774866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).