(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H30N2O4S — CID 92715872

About (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 92715872) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 92715872
• Molecular Formula: C27H30N2O4S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.19
• IUPAC Name: (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C27H30N2O4S/c1-19(2)33-24-12-10-21(11-13-24)17-28-27(30)26-16-22-6-4-5-7-23(22)18-29(26)34(31,32)25-14-8-20(3)9-15-25/h4-15,19,26H,16-18H2,1-3H3,(H,28,30)/t26-/m1/s1
• InChIKey: ZTJDYVNELFBJGT-AREMUKBSSA-N
• XLogP: 4.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 92715872) is (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZTJDYVNELFBJGT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-19(2)33-24-12-10-21(11-13-24)17-28-27(30)26-16-22-6-4-5-7-23(22)18-29(26)34(31,32)25-14-8-20(3)9-15-25/h4-15,19,26H,16-18H2,1-3H3,(H,28,30)/t26-/m1/s1.

What are the key properties of (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92715872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).