N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C34H42ClN3O4S — CID 150705035

About N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 150705035) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
• PubChem CID: 150705035
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NCC2CCC(C(C)(C)Nc3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C34H42ClN3O4S/c1-34(2,37-28-14-12-27(35)13-15-28)26-10-8-24(9-11-26)23-36-33(39)22-32-31-7-5-4-6-25(31)20-21-38(32)43(40,41)30-18-16-29(42-3)17-19-30/h4-7,12-19,24,26,32,37H,8-11,20-23H2,1-3H3,(H,36,39)
• InChIKey: JMRJMFVAPOUNIH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The IUPAC name of N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 150705035) is N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

What is the SMILES notation for N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The canonical SMILES for N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NCC2CCC(C(C)(C)Nc3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The InChIKey is JMRJMFVAPOUNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-34(2,37-28-14-12-27(35)13-15-28)26-10-8-24(9-11-26)23-36-33(39)22-32-31-7-5-4-6-25(31)20-21-38(32)43(40,41)30-18-16-29(42-3)17-19-30/h4-7,12-19,24,26,32,37H,8-11,20-23H2,1-3H3,(H,36,39).

What are the key properties of N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 624.25 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 150705035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).