2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H30ClN3O4S — CID 42904668

About 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42904668) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 42904668
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1ccc(C(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-30(2)26(19-8-12-23(35-3)13-9-19)17-29-27(32)25-16-20-6-4-5-7-21(20)18-31(25)36(33,34)24-14-10-22(28)11-15-24/h4-15,25-26H,16-18H2,1-3H3,(H,29,32)
• InChIKey: TXFKAESMJAXIHW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42904668) is 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(C(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1.

What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is TXFKAESMJAXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-30(2)26(19-8-12-23(35-3)13-9-19)17-29-27(32)25-16-20-6-4-5-7-21(20)18-31(25)36(33,34)24-14-10-22(28)11-15-24/h4-15,25-26H,16-18H2,1-3H3,(H,29,32).

What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 528.07 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42904668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).