[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C12H17BrCl2N2O2S — CID 120777357

IUPAC[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2cccc(Cl)c2Br)C1.Cl
InChIInChI=1S/C12H16BrClN2O2S.ClH/c1-12(7-15)5-6-16(8-12)19(17,18)10-4-2-3-9(14)11(10)13;/h2-4H,5-8,15H2,1H3;1H
InChIKeyLUCLUUCFHHADPA-UHFFFAOYSA-N
MW404.16 g/mol
LogP2.88
Rot. Bonds3

About [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777357) has the molecular formula C12H17BrCl2N2O2S and a molecular weight of 404.16 g/mol. Its IUPAC name is [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777357
Molecular FormulaC12H17BrCl2N2O2S
Molecular Weight404.16 g/mol
Exact Mass401.96
IUPAC Name[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2cccc(Cl)c2Br)C1.Cl
InChIInChI=1S/C12H16BrClN2O2S.ClH/c1-12(7-15)5-6-16(8-12)19(17,18)10-4-2-3-9(14)11(10)13;/h2-4H,5-8,15H2,1H3;1H
InChIKeyLUCLUUCFHHADPA-UHFFFAOYSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777357) is [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2cccc(Cl)c2Br)C1.Cl.
What is the InChIKey of [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is LUCLUUCFHHADPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S.ClH/c1-12(7-15)5-6-16(8-12)19(17,18)10-4-2-3-9(14)11(10)13;/h2-4H,5-8,15H2,1H3;1H.
What are the key properties of [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 404.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).