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1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride

C20H24ClN3O3S — CID 120767021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O3S.ClH/c21-19-14-22(13-18(19)15-5-2-1-3-6-15)27(25,26)17-10-8-16(9-11-17)23-12-4-7-20(23)24;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2;1H/t18-,19+;/m0./s1
InChIKeyMSWOGTQTXJGQTK-GRTNUQQKSA-N
MW421.95 g/mol
LogP2.35
Rot. Bonds4

About 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride (PubChem CID 120767021) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride
PubChem CID120767021
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O3S.ClH/c21-19-14-22(13-18(19)15-5-2-1-3-6-15)27(25,26)17-10-8-16(9-11-17)23-12-4-7-20(23)24;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2;1H/t18-,19+;/m0./s1
InChIKeyMSWOGTQTXJGQTK-GRTNUQQKSA-N
XLogP2.35
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride (CID 120767021) is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride is Cl.N[C@@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is MSWOGTQTXJGQTK-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H23N3O3S.ClH/c21-19-14-22(13-18(19)15-5-2-1-3-6-15)27(25,26)17-10-8-16(9-11-17)23-12-4-7-20(23)24;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2;1H/t18-,19+;/m0./s1.
What are the key properties of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride?
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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