4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C47H48ClF3N8O6S4 — CID 161451988

About 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 161451988) has the molecular formula C47H48ClF3N8O6S4 and a molecular weight of 1041.67 g/mol. Its IUPAC name is 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 161451988
• Molecular Formula: C47H48ClF3N8O6S4
• Molecular Weight: 1041.67 g/mol
• Exact Mass: 1040.22
• IUPAC Name: 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C.Cc1cc2c(cc1Cl)CCN([C@H]1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C1=O)C2.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C23H23ClN4O3S2.C23H21F3N4O3S2.CH4/c1-15-12-17-14-27(9-6-16(17)13-20(15)24)21-7-10-28(22(21)29)18-2-4-19(5-3-18)33(30,31)26-23-25-8-11-32-23;24-23(25,26)17-2-1-15-7-10-29(14-16(15)13-17)20-8-11-30(21(20)31)18-3-5-19(6-4-18)35(32,33)28-22-27-9-12-34-22;/h2-5,8,11-13,21H,6-7,9-10,14H2,1H3,(H,25,26);1-6,9,12-13,20H,7-8,10-11,14H2,(H,27,28);1H4/t21-;20-;/m00./s1
• InChIKey: WAQMATDDWOIMKQ-GMGSLMFDSA-N
• XLogP: 8.83
• TPSA: 165.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.67
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 161451988) is 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C.Cc1cc2c(cc1Cl)CCN([C@H]1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C1=O)C2.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is WAQMATDDWOIMKQ-GMGSLMFDSA-N. The full InChI is InChI=1S/C23H23ClN4O3S2.C23H21F3N4O3S2.CH4/c1-15-12-17-14-27(9-6-16(17)13-20(15)24)21-7-10-28(22(21)29)18-2-4-19(5-3-18)33(30,31)26-23-25-8-11-32-23;24-23(25,26)17-2-1-15-7-10-29(14-16(15)13-17)20-8-11-30(21(20)31)18-3-5-19(6-4-18)35(32,33)28-22-27-9-12-34-22;/h2-5,8,11-13,21H,6-7,9-10,14H2,1H3,(H,25,26);1-6,9,12-13,20H,7-8,10-11,14H2,(H,27,28);1H4/t21-;20-;/m00./s1.

What are the key properties of 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 1041.67 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(6-chloro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;methane;4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 161451988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).