ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate

C12H16BrNO4S2 — CID 1034160

IUPACethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-3-4-8-14(9)20(16,17)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyGUDWLCMQQMODQI-SECBINFHSA-N
MW382.30 g/mol
LogP2.62
Rot. Bonds4

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

ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 1034160) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
PubChem CID1034160
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Nameethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-3-4-8-14(9)20(16,17)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyGUDWLCMQQMODQI-SECBINFHSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Bromothiophen-2-yl)sulfonyl]piperidine-2-carboxylic acid
CID 3300354
Ethyl 1-[(5-bromo-2-thienyl)sulfonyl]piperidine-2-carboxylate
CID 4429026
Methyl ((5-bromothiophen-2-yl)sulfonyl)-L-prolinate
CID 68036670
(2S)-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 68467121
1-(4,5-Dibromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 68467123
ethyl (2S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 1034161
(2S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 1541683
(2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 1541684
Methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
CID 3717157
Methyl 1-thiophen-2-ylsulfonylpiperidine-2-carboxylate
CID 3781139
Ethyl 1-thiophen-2-ylsulfonylpiperidine-2-carboxylate
CID 3859661
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate (CID 1034160) is ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is GUDWLCMQQMODQI-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-3-4-8-14(9)20(16,17)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate?
ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 1034160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).