1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

C11H17BrN2O2S2 — CID 124574930

IUPAC1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(14)7-13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyWPYNKTQGJSWDCU-VIFPVBQESA-N
MW353.31 g/mol
LogP2.19
Rot. Bonds4

About 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 124574930) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
PubChem CID124574930
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(14)7-13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyWPYNKTQGJSWDCU-VIFPVBQESA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712181
N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 120875511

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (CID 124574930) is 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is CNC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)sc1C.
What is the InChIKey of 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is WPYNKTQGJSWDCU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(14)7-13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 353.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 124574930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).