4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one

C20H22N2O3S — CID 134143813

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1=O
InChIInChI=1S/C20H22N2O3S/c1-21-13-18(12-20(21)23)16-6-8-19(9-7-16)26(24,25)22-11-10-15-4-2-3-5-17(15)14-22/h2-9,18H,10-14H2,1H3
InChIKeyKFFGKBVDMVCEKY-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one

4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one (PubChem CID 134143813) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one
PubChem CID134143813
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1=O
InChIInChI=1S/C20H22N2O3S/c1-21-13-18(12-20(21)23)16-6-8-19(9-7-16)26(24,25)22-11-10-15-4-2-3-5-17(15)14-22/h2-9,18H,10-14H2,1H3
InChIKeyKFFGKBVDMVCEKY-UHFFFAOYSA-N
XLogP2.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one (CID 134143813) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one is CN1CC(c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1=O.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one?
The InChIKey is KFFGKBVDMVCEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-21-13-18(12-20(21)23)16-6-8-19(9-7-16)26(24,25)22-11-10-15-4-2-3-5-17(15)14-22/h2-9,18H,10-14H2,1H3.
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one?
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one has a molecular weight of 370.47 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 134143813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).