4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

C10H13Br2NO2S2 — CID 80672635

IUPAC4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(Br)CC2)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c1-7-6-9(16-10(7)12)17(14,15)13-4-2-8(11)3-5-13/h6,8H,2-5H2,1H3
InChIKeyPSPABDPONYDCJU-UHFFFAOYSA-N
MW403.16 g/mol
LogP3.37
Rot. Bonds2

About 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (PubChem CID 80672635) has the molecular formula C10H13Br2NO2S2 and a molecular weight of 403.16 g/mol. Its IUPAC name is 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
PubChem CID80672635
Molecular FormulaC10H13Br2NO2S2
Molecular Weight403.16 g/mol
Exact Mass400.88
IUPAC Name4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(Br)CC2)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c1-7-6-9(16-10(7)12)17(14,15)13-4-2-8(11)3-5-13/h6,8H,2-5H2,1H3
InChIKeyPSPABDPONYDCJU-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
CID 79930783
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,5-dimethylpiperazine
CID 79987539
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304703
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The IUPAC name of 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (CID 80672635) is 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is Cc1cc(S(=O)(=O)N2CCC(Br)CC2)sc1Br.
What is the InChIKey of 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The InChIKey is PSPABDPONYDCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2S2/c1-7-6-9(16-10(7)12)17(14,15)13-4-2-8(11)3-5-13/h6,8H,2-5H2,1H3.
What are the key properties of 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine has a molecular weight of 403.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is sourced from PubChem (CID 80672635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).