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

C13H20BrClN2O3S — CID 120712156

IUPAC1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Br)cc(OC)c1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-9-11-4-3-5-16(11)20(17,18)13-7-10(14)6-12(8-13)19-2;/h6-8,11,15H,3-5,9H2,1-2H3;1H
InChIKeyLQIUJBRGEFMQPK-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.25
Rot. Bonds5

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

1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120712156) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID120712156
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Br)cc(OC)c1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-9-11-4-3-5-16(11)20(17,18)13-7-10(14)6-12(8-13)19-2;/h6-8,11,15H,3-5,9H2,1-2H3;1H
InChIKeyLQIUJBRGEFMQPK-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712112
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712180
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
N-methyl-1-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991254
1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991049
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 120712156) is 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)c1cc(Br)cc(OC)c1.Cl.
What is the InChIKey of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is LQIUJBRGEFMQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-15-9-11-4-3-5-16(11)20(17,18)13-7-10(14)6-12(8-13)19-2;/h6-8,11,15H,3-5,9H2,1-2H3;1H.
What are the key properties of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.25, 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-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120712156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).