1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate

C10H11BrNO4S2- — CID 4102597

IUPAC1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESO=C([O-])C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)/p-1
InChIKeyYALGRHPGPRVWRS-UHFFFAOYSA-M
MW353.24 g/mol
LogP0.66
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate

1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 4102597) has the molecular formula C10H11BrNO4S2- and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
PubChem CID4102597
Molecular FormulaC10H11BrNO4S2-
Molecular Weight353.24 g/mol
Exact Mass351.93
IUPAC Name1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESO=C([O-])C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)/p-1
InChIKeyYALGRHPGPRVWRS-UHFFFAOYSA-M
XLogP0.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Thiophene-2-sulfonyl)-piperidine-4-carboxylic acid
CID 2770155
1-((5-Bromothiophen-2-yl)sulfonyl)-4-methylpiperidine
CID 893468
1-((5-Bromo-2-thienyl)sulfonyl)-3-piperidinecarboxylic acid
CID 4439162
1-(4,5-Dibromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 45488382
Methyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 8317344
1-[(5-Bromothien-2-yl)sulfonyl]piperidine-4-carboxylic acid
CID 1047854
Ethyl 1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidinecarboxylate
CID 1006699
1-(3-Bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
CID 136543088
1-(5-Bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
CID 137981733
1-[(5-Bromo-2-thienyl)sulfonyl]-4-piperidinecarboxamide
CID 1006658
(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 1541681
(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 1541682

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate (CID 4102597) is 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate is O=C([O-])C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YALGRHPGPRVWRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)/p-1.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 353.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).