1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine

C10H13BrClNO2S2 — CID 79988757

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCC(CCl)C2)sc1Br
InChIInChI=1S/C10H13BrClNO2S2/c1-7-4-9(16-10(7)11)17(14,15)13-3-2-8(5-12)6-13/h4,8H,2-3,5-6H2,1H3
InChIKeyWZXADMKUXIZFSG-UHFFFAOYSA-N
MW358.71 g/mol
LogP3.07
Rot. Bonds3

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine (PubChem CID 79988757) has the molecular formula C10H13BrClNO2S2 and a molecular weight of 358.71 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
PubChem CID79988757
Molecular FormulaC10H13BrClNO2S2
Molecular Weight358.71 g/mol
Exact Mass356.93
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCC(CCl)C2)sc1Br
InChIInChI=1S/C10H13BrClNO2S2/c1-7-4-9(16-10(7)11)17(14,15)13-3-2-8(5-12)6-13/h4,8H,2-3,5-6H2,1H3
InChIKeyWZXADMKUXIZFSG-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 53.07
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

4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
CID 114508506
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
CID 79998589
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine (CID 79988757) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine is Cc1cc(S(=O)(=O)N2CCC(CCl)C2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine?
The InChIKey is WZXADMKUXIZFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S2/c1-7-4-9(16-10(7)11)17(14,15)13-3-2-8(5-12)6-13/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine has a molecular weight of 358.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine is sourced from PubChem (CID 79988757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).