4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide

C30H24N4O5S2 — CID 43966160

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966160) has the molecular formula C30H24N4O5S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966160
• Molecular Formula: C30H24N4O5S2
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.12
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C30H24N4O5S2/c35-29(22-7-9-24(10-8-22)41(36,37)33-13-11-21-5-1-2-6-23(21)18-33)34(17-20-4-3-12-31-16-20)30-32-25-14-26-27(39-19-38-26)15-28(25)40-30/h1-10,12,14-16H,11,13,17-19H2
• InChIKey: KQIZVWUIHKKGER-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966160) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is KQIZVWUIHKKGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5S2/c35-29(22-7-9-24(10-8-22)41(36,37)33-13-11-21-5-1-2-6-23(21)18-33)34(17-20-4-3-12-31-16-20)30-32-25-14-26-27(39-19-38-26)15-28(25)40-30/h1-10,12,14-16H,11,13,17-19H2.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).