[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C18H31ClN2O2S — CID 120777233

IUPAC[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C18H30N2O2S.ClH/c1-13-9-15(17(3,4)5)10-14(2)16(13)23(21,22)20-8-7-18(6,11-19)12-20;/h9-10H,7-8,11-12,19H2,1-6H3;1H
InChIKeyHKJCGFXEZBPIQC-UHFFFAOYSA-N
MW374.98 g/mol
LogP3.38
Rot. Bonds3

About [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777233) has the molecular formula C18H31ClN2O2S and a molecular weight of 374.98 g/mol. Its IUPAC name is [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777233
Molecular FormulaC18H31ClN2O2S
Molecular Weight374.98 g/mol
Exact Mass374.18
IUPAC Name[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C18H30N2O2S.ClH/c1-13-9-15(17(3,4)5)10-14(2)16(13)23(21,22)20-8-7-18(6,11-19)12-20;/h9-10H,7-8,11-12,19H2,1-6H3;1H
InChIKeyHKJCGFXEZBPIQC-UHFFFAOYSA-N
XLogP3.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.98
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777233) is [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is HKJCGFXEZBPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S.ClH/c1-13-9-15(17(3,4)5)10-14(2)16(13)23(21,22)20-8-7-18(6,11-19)12-20;/h9-10H,7-8,11-12,19H2,1-6H3;1H.
What are the key properties of [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 374.98 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).