4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide

C40H32Cl3N5O5S — CID 71062341

About 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide

4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide (PubChem CID 71062341) has the molecular formula C40H32Cl3N5O5S and a molecular weight of 801.15 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 71062341
• Molecular Formula: C40H32Cl3N5O5S
• Molecular Weight: 801.15 g/mol
• Exact Mass: 799.12
• IUPAC Name: 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide
• SMILES: Cc1c(Cl)c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)nn1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C40H32Cl3N5O5S/c1-24-36(43)37(40(51)46(2)22-25-11-15-33(41)34(42)19-25)44-48(24)35-16-13-29(21-32(35)39(50)47-18-17-27-8-4-6-10-30(27)23-47)38(49)45-54(52,53)31-14-12-26-7-3-5-9-28(26)20-31/h3-16,19-21H,17-18,22-23H2,1-2H3,(H,45,49)
• InChIKey: MPRXRNYTHLYHFJ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 121.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.15
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide (CID 71062341) is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)nn1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1.

What is the InChIKey of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide?

The InChIKey is MPRXRNYTHLYHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl3N5O5S/c1-24-36(43)37(40(51)46(2)22-25-11-15-33(41)34(42)19-25)44-48(24)35-16-13-29(21-32(35)39(50)47-18-17-27-8-4-6-10-30(27)23-47)38(49)45-54(52,53)31-14-12-26-7-3-5-9-28(26)20-31/h3-16,19-21H,17-18,22-23H2,1-2H3,(H,45,49).

What are the key properties of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide?

4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide has a molecular weight of 801.15 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 71062341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).