4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

C29H25N3O4S2 — CID 44948974

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44948974) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44948974
• Molecular Formula: C29H25N3O4S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.13
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
• InChI: InChI=1S/C29H25N3O4S2/c1-20-6-4-10-26-27(20)30-29(37-26)32(19-24-9-5-17-36-24)28(33)22-11-13-25(14-12-22)38(34,35)31-16-15-21-7-2-3-8-23(21)18-31/h2-14,17H,15-16,18-19H2,1H3
• InChIKey: ZUOZLMUVDTXYSV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44948974) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is ZUOZLMUVDTXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c1-20-6-4-10-26-27(20)30-29(37-26)32(19-24-9-5-17-36-24)28(33)22-11-13-25(14-12-22)38(34,35)31-16-15-21-7-2-3-8-23(21)18-31/h2-14,17H,15-16,18-19H2,1H3.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 543.67 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44948974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).