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

C13H19BrCl2N2O3S — CID 119977678

IUPAC1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-16-7-9-3-4-17(8-9)21(18,19)12-6-10(15)5-11(14)13(12)20-2;/h5-6,9,16H,3-4,7-8H2,1-2H3;1H
InChIKeyMALGWIPGTSMYPC-UHFFFAOYSA-N
MW434.18 g/mol
LogP2.76
Rot. Bonds5

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

1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977678) has the molecular formula C13H19BrCl2N2O3S and a molecular weight of 434.18 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977678
Molecular FormulaC13H19BrCl2N2O3S
Molecular Weight434.18 g/mol
Exact Mass431.97
IUPAC Name1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-16-7-9-3-4-17(8-9)21(18,19)12-6-10(15)5-11(14)13(12)20-2;/h5-6,9,16H,3-4,7-8H2,1-2H3;1H
InChIKeyMALGWIPGTSMYPC-UHFFFAOYSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536928
(3R)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine
CID 102977592
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709705
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-ol
CID 43502998
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977516
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
4-[[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 55735041
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264275
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 119961646
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55544338

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977678) is 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1.Cl.
What is the InChIKey of 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is MALGWIPGTSMYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S.ClH/c1-16-7-9-3-4-17(8-9)21(18,19)12-6-10(15)5-11(14)13(12)20-2;/h5-6,9,16H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 434.18 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).