1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

C13H20BrClN2O3S — CID 119977607

IUPAC1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)C1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-8-10-5-6-16(9-10)20(17,18)13-7-11(14)3-4-12(13)19-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyUQLGWBRCOKFCLU-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.11
Rot. Bonds5

About 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977607) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977607
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)C1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-8-10-5-6-16(9-10)20(17,18)13-7-11(14)3-4-12(13)19-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyUQLGWBRCOKFCLU-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718293
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727155
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441
1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977678
1-[1-(8-methoxyquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 154864069
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977607) is 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)C1.Cl.
What is the InChIKey of 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is UQLGWBRCOKFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-15-8-10-5-6-16(9-10)20(17,18)13-7-11(14)3-4-12(13)19-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).