[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C18H25ClN2O3S — CID 120777569

IUPAC[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)c2ccccc12.Cl
InChIInChI=1S/C18H24N2O3S.ClH/c1-3-23-16-8-9-17(15-7-5-4-6-14(15)16)24(21,22)20-11-10-18(2,12-19)13-20;/h4-9H,3,10-13,19H2,1-2H3;1H
InChIKeyWJVCBBJKFBZYRN-UHFFFAOYSA-N
MW384.93 g/mol
LogP3.02
Rot. Bonds5

About [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777569) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777569
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Name[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)c2ccccc12.Cl
InChIInChI=1S/C18H24N2O3S.ClH/c1-3-23-16-8-9-17(15-7-5-4-6-14(15)16)24(21,22)20-11-10-18(2,12-19)13-20;/h4-9H,3,10-13,19H2,1-2H3;1H
InChIKeyWJVCBBJKFBZYRN-UHFFFAOYSA-N
XLogP3.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777569) is [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)c2ccccc12.Cl.
What is the InChIKey of [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is WJVCBBJKFBZYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.ClH/c1-3-23-16-8-9-17(15-7-5-4-6-14(15)16)24(21,22)20-11-10-18(2,12-19)13-20;/h4-9H,3,10-13,19H2,1-2H3;1H.
What are the key properties of [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.93 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).