[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C14H22BrClN2O4S — CID 120777197

IUPAC[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(OC)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-14(8-16)4-5-17(9-14)22(18,19)13-7-11(20-2)10(15)6-12(13)21-3;/h6-7H,4-5,8-9,16H2,1-3H3;1H
InChIKeySZWYKLLGVLZACT-UHFFFAOYSA-N
MW429.76 g/mol
LogP2.25
Rot. Bonds5

About [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777197) has the molecular formula C14H22BrClN2O4S and a molecular weight of 429.76 g/mol. Its IUPAC name is [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777197
Molecular FormulaC14H22BrClN2O4S
Molecular Weight429.76 g/mol
Exact Mass428.02
IUPAC Name[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(OC)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-14(8-16)4-5-17(9-14)22(18,19)13-7-11(20-2)10(15)6-12(13)21-3;/h6-7H,4-5,8-9,16H2,1-3H3;1H
InChIKeySZWYKLLGVLZACT-UHFFFAOYSA-N
XLogP2.25
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777197) is [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is COc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(OC)cc1Br.Cl.
What is the InChIKey of [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is SZWYKLLGVLZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S.ClH/c1-14(8-16)4-5-17(9-14)22(18,19)13-7-11(20-2)10(15)6-12(13)21-3;/h6-7H,4-5,8-9,16H2,1-3H3;1H.
What are the key properties of [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 429.76 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).