4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C30H32ClFN4O4S2 — CID 44935708

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935708) has the molecular formula C30H32ClFN4O4S2 and a molecular weight of 631.20 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44935708
• Molecular Formula: C30H32ClFN4O4S2
• Molecular Weight: 631.20 g/mol
• Exact Mass: 630.15
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• SMILES: Cl.O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C30H31FN4O4S2.ClH/c31-24-10-13-26-28(21-24)40-30(32-26)34(15-4-14-33-17-19-39-20-18-33)29(36)23-8-11-25(12-9-23)41(37,38)35-16-3-6-22-5-1-2-7-27(22)35;/h1-2,5,7-13,21H,3-4,6,14-20H2;1H
• InChIKey: JOYSILTWKIQVJK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.20
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935708) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The InChIKey is JOYSILTWKIQVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4S2.ClH/c31-24-10-13-26-28(21-24)40-30(32-26)34(15-4-14-33-17-19-39-20-18-33)29(36)23-8-11-25(12-9-23)41(37,38)35-16-3-6-22-5-1-2-7-27(22)35;/h1-2,5,7-13,21H,3-4,6,14-20H2;1H.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 631.20 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).