[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine

C13H19BrN2O2S — CID 119971817

IUPAC[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(CN)C2)c(C)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-9-6-13(10(2)5-12(9)14)19(17,18)16-4-3-11(7-15)8-16/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeyOZXTUGASXVQDKY-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.04
Rot. Bonds3

About [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine

[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119971817) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119971817
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(CN)C2)c(C)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-9-6-13(10(2)5-12(9)14)19(17,18)16-4-3-11(7-15)8-16/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeyOZXTUGASXVQDKY-UHFFFAOYSA-N
XLogP2.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972005
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
[1-(2,4-dibromophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971871
2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 81319938
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061807
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 119971817) is [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine is Cc1cc(S(=O)(=O)N2CCC(CN)C2)c(C)cc1Br.
What is the InChIKey of [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is OZXTUGASXVQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9-6-13(10(2)5-12(9)14)19(17,18)16-4-3-11(7-15)8-16/h5-6,11H,3-4,7-8,15H2,1-2H3.
What are the key properties of [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 347.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119971817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).