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

C11H15BrClNO2S2 — CID 102788496

IUPAC1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C11H15BrClNO2S2/c1-7-3-4-14(9(7)6-13)18(15,16)10-5-11(12)17-8(10)2/h5,7,9H,3-4,6H2,1-2H3
InChIKeyYTROTMYJCNDQHK-UHFFFAOYSA-N
MW372.74 g/mol
LogP3.46
Rot. Bonds3

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

1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine (PubChem CID 102788496) has the molecular formula C11H15BrClNO2S2 and a molecular weight of 372.74 g/mol. Its IUPAC name is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
PubChem CID102788496
Molecular FormulaC11H15BrClNO2S2
Molecular Weight372.74 g/mol
Exact Mass370.94
IUPAC Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C11H15BrClNO2S2/c1-7-3-4-14(9(7)6-13)18(15,16)10-5-11(12)17-8(10)2/h5,7,9H,3-4,6H2,1-2H3
InChIKeyYTROTMYJCNDQHK-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 53.46
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

2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 102788489
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987415
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779642
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine (CID 102788496) is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The canonical SMILES for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine is Cc1sc(Br)cc1S(=O)(=O)N1CCC(C)C1CCl.
What is the InChIKey of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The InChIKey is YTROTMYJCNDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S2/c1-7-3-4-14(9(7)6-13)18(15,16)10-5-11(12)17-8(10)2/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine has a molecular weight of 372.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine is sourced from PubChem (CID 102788496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).