1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C14H22BrClN2O4S — CID 119991352

IUPAC1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Br)c(OC)cc1OC.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-16-9-10-5-4-6-17(10)22(18,19)14-7-11(15)12(20-2)8-13(14)21-3;/h7-8,10,16H,4-6,9H2,1-3H3;1H
InChIKeyHRYJYZIWBIDQOP-UHFFFAOYSA-N
MW429.76 g/mol
LogP2.26
Rot. Bonds6

About 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119991352) has the molecular formula C14H22BrClN2O4S and a molecular weight of 429.76 g/mol. Its IUPAC name is 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID119991352
Molecular FormulaC14H22BrClN2O4S
Molecular Weight429.76 g/mol
Exact Mass428.02
IUPAC Name1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Br)c(OC)cc1OC.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-16-9-10-5-4-6-17(10)22(18,19)14-7-11(15)12(20-2)8-13(14)21-3;/h7-8,10,16H,4-6,9H2,1-3H3;1H
InChIKeyHRYJYZIWBIDQOP-UHFFFAOYSA-N
XLogP2.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712180
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712156
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-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[1-(3-methoxythiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 119991163

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 119991352) is 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)c1cc(Br)c(OC)cc1OC.Cl.
What is the InChIKey of 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is HRYJYZIWBIDQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S.ClH/c1-16-9-10-5-4-6-17(10)22(18,19)14-7-11(15)12(20-2)8-13(14)21-3;/h7-8,10,16H,4-6,9H2,1-3H3;1H.
What are the key properties of 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 429.76 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119991352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).