ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate

C21H32N2O7S2 — CID 39775249

IUPACethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O7S2/c1-4-29-21(24)23-11-9-16(10-12-23)22-19-13-31(25,26)14-20(19)32(27,28)18-7-5-17(6-8-18)30-15(2)3/h5-8,15-16,19-20,22H,4,9-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyRYCRIWCNWKCFLY-PMACEKPBSA-N
MW488.63 g/mol
LogP1.62
Rot. Bonds7

About ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate (PubChem CID 39775249) has the molecular formula C21H32N2O7S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
PubChem CID39775249
Molecular FormulaC21H32N2O7S2
Molecular Weight488.63 g/mol
Exact Mass488.17
IUPAC Nameethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O7S2/c1-4-29-21(24)23-11-9-16(10-12-23)22-19-13-31(25,26)14-20(19)32(27,28)18-7-5-17(6-8-18)30-15(2)3/h5-8,15-16,19-20,22H,4,9-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyRYCRIWCNWKCFLY-PMACEKPBSA-N
XLogP1.62
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
CID 39774866
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
CID 39775265
4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
CID 39775180
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
ethyl 4-[(2-methylsulfonylcyclopentyl)amino]piperidine-1-carboxylate
CID 65046809
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 39775214
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate (CID 39775249) is ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is RYCRIWCNWKCFLY-PMACEKPBSA-N. The full InChI is InChI=1S/C21H32N2O7S2/c1-4-29-21(24)23-11-9-16(10-12-23)22-19-13-31(25,26)14-20(19)32(27,28)18-7-5-17(6-8-18)30-15(2)3/h5-8,15-16,19-20,22H,4,9-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 39775249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).