6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride

C13H15ClN2O4S — CID 119993407

IUPAC6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1
InChIInChI=1S/C13H14N2O4S.ClH/c14-10-5-6-15(8-10)20(17,18)11-2-3-12-9(7-11)1-4-13(16)19-12;/h1-4,7,10H,5-6,8,14H2;1H/t10-;/m0./s1
InChIKeyQZLLAHRVVWZUKB-PPHPATTJSA-N
MW330.79 g/mol
LogP0.94
Rot. Bonds2

About 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride

6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride (PubChem CID 119993407) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
PubChem CID119993407
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1
InChIInChI=1S/C13H14N2O4S.ClH/c14-10-5-6-15(8-10)20(17,18)11-2-3-12-9(7-11)1-4-13(16)19-12;/h1-4,7,10H,5-6,8,14H2;1H/t10-;/m0./s1
InChIKeyQZLLAHRVVWZUKB-PPHPATTJSA-N
XLogP0.94
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 50.94
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

6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
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(3S)-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
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6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
6-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylchromen-2-one
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1-isoquinolin-6-ylsulfonylpyrrolidin-3-amine;dihydrochloride
CID 66727171
6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
CID 46972159
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
6-(4-phenylpiperazin-1-yl)sulfonylchromen-2-one
CID 1248585
2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678232
(3S)-1-(3,4-diethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 86814826
(3R)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962436

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride (CID 119993407) is 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride.
What is the SMILES notation for 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The canonical SMILES for 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride is Cl.N[C@H]1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1.
What is the InChIKey of 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
The InChIKey is QZLLAHRVVWZUKB-PPHPATTJSA-N. The full InChI is InChI=1S/C13H14N2O4S.ClH/c14-10-5-6-15(8-10)20(17,18)11-2-3-12-9(7-11)1-4-13(16)19-12;/h1-4,7,10H,5-6,8,14H2;1H/t10-;/m0./s1.
What are the key properties of 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride?
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride has a molecular weight of 330.79 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride is sourced from PubChem (CID 119993407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).