ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate

C12H16BrNO4S2 — CID 1319201

IUPACethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-4-3-7-14(8-9)20(16,17)11-6-5-10(13)19-11/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPEDHNMAEKIYFBO-VIFPVBQESA-N
MW382.30 g/mol
LogP2.47
Rot. Bonds4

About ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 1319201) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID1319201
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Nameethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-4-3-7-14(8-9)20(16,17)11-6-5-10(13)19-11/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPEDHNMAEKIYFBO-VIFPVBQESA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
CID 103815305
1-(5-bromothiophen-2-yl)sulfonyl-3-ethoxypiperidine
CID 54990170
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 24642184
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 1319201) is ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is PEDHNMAEKIYFBO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-4-3-7-14(8-9)20(16,17)11-6-5-10(13)19-11/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 1319201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).