(3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H20ClN3O3S2 — CID 2422999

About (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2422999) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2422999
• Molecular Formula: C24H20ClN3O3S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.06
• IUPAC Name: (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C24H20ClN3O3S2/c1-15-6-11-20-22(12-15)32-24(26-20)27-23(29)21-13-16-4-2-3-5-17(16)14-28(21)33(30,31)19-9-7-18(25)8-10-19/h2-12,21H,13-14H2,1H3,(H,26,27,29)/t21-/m0/s1
• InChIKey: MALJRILNYKBDDQ-NRFANRHFSA-N
• XLogP: 5.01
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2422999) is (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MALJRILNYKBDDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-15-6-11-20-22(12-15)32-24(26-20)27-23(29)21-13-16-4-2-3-5-17(16)14-28(21)33(30,31)19-9-7-18(25)8-10-19/h2-12,21H,13-14H2,1H3,(H,26,27,29)/t21-/m0/s1.

What are the key properties of (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2422999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).