(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H29N3O4S2 — CID 2348475

About (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2348475) has the molecular formula C32H29N3O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2348475
• Molecular Formula: C32H29N3O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.16
• IUPAC Name: (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
• InChI: InChI=1S/C32H29N3O4S2/c1-3-39-26-13-15-27(16-14-26)41(37,38)35-20-24-7-5-4-6-23(24)19-29(35)31(36)33-25-11-9-22(10-12-25)32-34-28-17-8-21(2)18-30(28)40-32/h4-18,29H,3,19-20H2,1-2H3,(H,33,36)/t29-/m1/s1
• InChIKey: BETMXHCIAGBFIL-GDLZYMKVSA-N
• XLogP: 6.42
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2348475) is (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.

What is the InChIKey of (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BETMXHCIAGBFIL-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H29N3O4S2/c1-3-39-26-13-15-27(16-14-26)41(37,38)35-20-24-7-5-4-6-23(24)19-29(35)31(36)33-25-11-9-22(10-12-25)32-34-28-17-8-21(2)18-30(28)40-32/h4-18,29H,3,19-20H2,1-2H3,(H,33,36)/t29-/m1/s1.

What are the key properties of (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2348475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).