6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride

C15H19ClN2O4S — CID 120582052

IUPAC6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl
InChIInChI=1S/C15H18N2O4S.ClH/c1-10-6-11(8-16)9-17(10)22(19,20)13-3-4-14-12(7-13)2-5-15(18)21-14;/h2-5,7,10-11H,6,8-9,16H2,1H3;1H
InChIKeyTYOUGZQHVGVINK-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.57
Rot. Bonds3

About 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride

6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride (PubChem CID 120582052) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
PubChem CID120582052
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl
InChIInChI=1S/C15H18N2O4S.ClH/c1-10-6-11(8-16)9-17(10)22(19,20)13-3-4-14-12(7-13)2-5-15(18)21-14;/h2-5,7,10-11H,6,8-9,16H2,1H3;1H
InChIKeyTYOUGZQHVGVINK-UHFFFAOYSA-N
XLogP1.57
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
CID 120582136
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582195
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
[1-(4-ethoxyphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582144
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 62371698
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The IUPAC name of 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride (CID 120582052) is 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride.
What is the SMILES notation for 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The canonical SMILES for 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl.
What is the InChIKey of 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The InChIKey is TYOUGZQHVGVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S.ClH/c1-10-6-11(8-16)9-17(10)22(19,20)13-3-4-14-12(7-13)2-5-15(18)21-14;/h2-5,7,10-11H,6,8-9,16H2,1H3;1H.
What are the key properties of 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride has a molecular weight of 358.85 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride is sourced from PubChem (CID 120582052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).