4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C30H27N3O4S2 — CID 44949500

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949500) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949500
• Molecular Formula: C30H27N3O4S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.14
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1C
• InChI: InChI=1S/C30H27N3O4S2/c1-20-9-14-27-28(21(20)2)31-30(38-27)33(19-25-8-5-17-37-25)29(34)23-10-12-26(13-11-23)39(35,36)32-16-15-22-6-3-4-7-24(22)18-32/h3-14,17H,15-16,18-19H2,1-2H3
• InChIKey: UJTPBWQIGHONRD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.10
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949500) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1C.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is UJTPBWQIGHONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c1-20-9-14-27-28(21(20)2)31-30(38-27)33(19-25-8-5-17-37-25)29(34)23-10-12-26(13-11-23)39(35,36)32-16-15-22-6-3-4-7-24(22)18-32/h3-14,17H,15-16,18-19H2,1-2H3.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 557.70 g/mol, XLogP of 6.10, 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).