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

C31H37ClN4O4S2 — CID 44926021

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

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926021) has the molecular formula C31H37ClN4O4S2 and a molecular weight of 629.25 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926021
• Molecular Formula: C31H37ClN4O4S2
• Molecular Weight: 629.25 g/mol
• Exact Mass: 628.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.Cl
• InChI: InChI=1S/C31H36N4O4S2.ClH/c1-4-33(5-2)21-22-34(31-32-29-27(39-6-3)14-9-15-28(29)40-31)30(36)24-16-18-25(19-17-24)41(37,38)35-20-10-12-23-11-7-8-13-26(23)35;/h7-9,11,13-19H,4-6,10,12,20-22H2,1-3H3;1H
• InChIKey: RLDFVEKMCILKBU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926021) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.Cl.

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

The InChIKey is RLDFVEKMCILKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S2.ClH/c1-4-33(5-2)21-22-34(31-32-29-27(39-6-3)14-9-15-28(29)40-31)30(36)24-16-18-25(19-17-24)41(37,38)35-20-10-12-23-11-7-8-13-26(23)35;/h7-9,11,13-19H,4-6,10,12,20-22H2,1-3H3;1H.

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

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 629.25 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).