ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

C13H18ClNO4S2 — CID 103100561

IUPACethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)s2)C1
InChIInChI=1S/C13H18ClNO4S2/c1-3-19-13(16)10-5-4-6-15(8-10)21(17,18)11-7-9(2)12(14)20-11/h7,10H,3-6,8H2,1-2H3
InChIKeyNXGSENULBSLLQQ-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 103100561) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID103100561
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Nameethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)s2)C1
InChIInChI=1S/C13H18ClNO4S2/c1-3-19-13(16)10-5-4-6-15(8-10)21(17,18)11-7-9(2)12(14)20-11/h7,10H,3-6,8H2,1-2H3
InChIKeyNXGSENULBSLLQQ-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
CID 103815305
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 103100561) is ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)s2)C1.
What is the InChIKey of ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is NXGSENULBSLLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-3-19-13(16)10-5-4-6-15(8-10)21(17,18)11-7-9(2)12(14)20-11/h7,10H,3-6,8H2,1-2H3.
What are the key properties of ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 351.88 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 103100561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).