(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H28N2O3S — CID 95075507

About (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95075507) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 95075507
• Molecular Formula: C26H28N2O3S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.18
• IUPAC Name: (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cc(C)ccc2C)c1
• InChI: InChI=1S/C26H28N2O3S/c1-18-7-6-8-21(13-18)16-27-26(29)24-15-22-9-4-5-10-23(22)17-28(24)32(30,31)25-14-19(2)11-12-20(25)3/h4-14,24H,15-17H2,1-3H3,(H,27,29)/t24-/m0/s1
• InChIKey: HVFJBZISULJGHO-DEOSSOPVSA-N
• XLogP: 4.04
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95075507) is (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cc(C)ccc2C)c1.

What is the InChIKey of (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is HVFJBZISULJGHO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-7-6-8-21(13-18)16-27-26(29)24-15-22-9-4-5-10-23(22)17-28(24)32(30,31)25-14-19(2)11-12-20(25)3/h4-14,24H,15-17H2,1-3H3,(H,27,29)/t24-/m0/s1.

What are the key properties of (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95075507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).