N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

C40H42ClN5O4S — CID 71062286

About N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (PubChem CID 71062286) has the molecular formula C40H42ClN5O4S and a molecular weight of 724.33 g/mol. Its IUPAC name is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
• PubChem CID: 71062286
• Molecular Formula: C40H42ClN5O4S
• Molecular Weight: 724.33 g/mol
• Exact Mass: 723.26
• IUPAC Name: N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
• SMILES: CCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C40H42ClN5O4S/c1-4-6-20-45(21-7-5-2)40-42-25-27(3)37(43-40)33-18-16-30(23-35(33)39(48)46-22-19-28-11-8-9-12-31(28)26-46)38(47)44-51(49,50)32-17-15-29-13-10-14-36(41)34(29)24-32/h8-18,23-25H,4-7,19-22,26H2,1-3H3,(H,44,47)
• InChIKey: AGDXUJSHPZLPKT-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.33
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?

The IUPAC name of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (CID 71062286) is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.

What is the SMILES notation for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?

The canonical SMILES for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is CCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1.

What is the InChIKey of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?

The InChIKey is AGDXUJSHPZLPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN5O4S/c1-4-6-20-45(21-7-5-2)40-42-25-27(3)37(43-40)33-18-16-30(23-35(33)39(48)46-22-19-28-11-8-9-12-31(28)26-46)38(47)44-51(49,50)32-17-15-29-13-10-14-36(41)34(29)24-32/h8-18,23-25H,4-7,19-22,26H2,1-3H3,(H,44,47).

What are the key properties of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?

N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide has a molecular weight of 724.33 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is sourced from PubChem (CID 71062286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).