[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C16H27ClN2O4S — CID 120777119

IUPAC[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-3-21-10-11-22-14-4-6-15(7-5-14)23(19,20)18-9-8-16(2,12-17)13-18;/h4-7H,3,8-13,17H2,1-2H3;1H
InChIKeyZWWXWZPIKBGQHR-UHFFFAOYSA-N
MW378.92 g/mol
LogP1.88
Rot. Bonds8

About [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777119) has the molecular formula C16H27ClN2O4S and a molecular weight of 378.92 g/mol. Its IUPAC name is [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777119
Molecular FormulaC16H27ClN2O4S
Molecular Weight378.92 g/mol
Exact Mass378.14
IUPAC Name[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-3-21-10-11-22-14-4-6-15(7-5-14)23(19,20)18-9-8-16(2,12-17)13-18;/h4-7H,3,8-13,17H2,1-2H3;1H
InChIKeyZWWXWZPIKBGQHR-UHFFFAOYSA-N
XLogP1.88
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777119) is [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CCOCCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is ZWWXWZPIKBGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S.ClH/c1-3-21-10-11-22-14-4-6-15(7-5-14)23(19,20)18-9-8-16(2,12-17)13-18;/h4-7H,3,8-13,17H2,1-2H3;1H.
What are the key properties of [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 378.92 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).