ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid

C35H52ClN3O12S6 — CID 160533981

IUPACethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESC.CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.CCOC(=O)[C@H]1CCCNC1.O=C(O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.O=S(=O)(Cl)c1cccs1
InChIInChI=1S/C12H17NO4S2.C10H13NO4S2.C8H15NO2.C4H3ClO2S2.CH4/c1-2-17-12(14)10-5-3-7-13(9-10)19(15,16)11-6-4-8-18-11;12-10(13)8-3-1-5-11(7-8)17(14,15)9-4-2-6-16-9;1-2-11-8(10)7-4-3-5-9-6-7;5-9(6,7)4-2-1-3-8-4;/h4,6,8,10H,2-3,5,7,9H2,1H3;2,4,6,8H,1,3,5,7H2,(H,12,13);7,9H,2-6H2,1H3;1-3H;1H4/t10-;8-;7-;;/m000../s1
InChIKeyQVXKKRPRVSAHBH-ZEAWLUSMSA-N
MW934.66 g/mol
LogP5.81
Rot. Bonds10

About ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid

ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid (PubChem CID 160533981) has the molecular formula C35H52ClN3O12S6 and a molecular weight of 934.66 g/mol. Its IUPAC name is ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
PubChem CID160533981
Molecular FormulaC35H52ClN3O12S6
Molecular Weight934.66 g/mol
Exact Mass933.16
IUPAC Nameethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESC.CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.CCOC(=O)[C@H]1CCCNC1.O=C(O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.O=S(=O)(Cl)c1cccs1
InChIInChI=1S/C12H17NO4S2.C10H13NO4S2.C8H15NO2.C4H3ClO2S2.CH4/c1-2-17-12(14)10-5-3-7-13(9-10)19(15,16)11-6-4-8-18-11;12-10(13)8-3-1-5-11(7-8)17(14,15)9-4-2-6-16-9;1-2-11-8(10)7-4-3-5-9-6-7;5-9(6,7)4-2-1-3-8-4;/h4,6,8,10H,2-3,5,7,9H2,1H3;2,4,6,8H,1,3,5,7H2,(H,12,13);7,9H,2-6H2,1H3;1-3H;1H4/t10-;8-;7-;;/m000../s1
InChIKeyQVXKKRPRVSAHBH-ZEAWLUSMSA-N
XLogP5.81
TPSA210.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432
ethyl 5-ethyl-2-[[(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 36667630
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425648
N-butan-2-yl-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134006152
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425866
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid (CID 160533981) is ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid is C.CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.CCOC(=O)[C@H]1CCCNC1.O=C(O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.O=S(=O)(Cl)c1cccs1.
What is the InChIKey of ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is QVXKKRPRVSAHBH-ZEAWLUSMSA-N. The full InChI is InChI=1S/C12H17NO4S2.C10H13NO4S2.C8H15NO2.C4H3ClO2S2.CH4/c1-2-17-12(14)10-5-3-7-13(9-10)19(15,16)11-6-4-8-18-11;12-10(13)8-3-1-5-11(7-8)17(14,15)9-4-2-6-16-9;1-2-11-8(10)7-4-3-5-9-6-7;5-9(6,7)4-2-1-3-8-4;/h4,6,8,10H,2-3,5,7,9H2,1H3;2,4,6,8H,1,3,5,7H2,(H,12,13);7,9H,2-6H2,1H3;1-3H;1H4/t10-;8-;7-;;/m000../s1.
What are the key properties of ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid?
ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 934.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-piperidine-3-carboxylate;ethyl (3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylate;methane;thiophene-2-sulfonyl chloride;(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 160533981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).