N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C30H33ClN4O5S2 — CID 44926358

About N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44926358) has the molecular formula C30H33ClN4O5S2 and a molecular weight of 629.20 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 44926358
• Molecular Formula: C30H33ClN4O5S2
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.16
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C30H32N4O5S2.ClH/c1-3-32(4-2)16-17-33(30-31-24-18-26-27(39-20-38-26)19-28(24)40-30)29(35)22-11-13-23(14-12-22)41(36,37)34-15-7-9-21-8-5-6-10-25(21)34;/h5-6,8,10-14,18-19H,3-4,7,9,15-17,20H2,1-2H3;1H
• InChIKey: DUCWEEXFGZJFCK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44926358) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The InChIKey is DUCWEEXFGZJFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S2.ClH/c1-3-32(4-2)16-17-33(30-31-24-18-26-27(39-20-38-26)19-28(24)40-30)29(35)22-11-13-23(14-12-22)41(36,37)34-15-7-9-21-8-5-6-10-25(21)34;/h5-6,8,10-14,18-19H,3-4,7,9,15-17,20H2,1-2H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 629.20 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).