4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H29ClN4O4S2 — CID 44923721

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923721) has the molecular formula C27H29ClN4O4S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44923721
• Molecular Formula: C27H29ClN4O4S2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.13
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12.Cl
• InChI: InChI=1S/C27H28N4O4S2.ClH/c1-29(2)17-18-30(27-28-25-23(35-3)9-6-10-24(25)36-27)26(32)20-11-13-21(14-12-20)37(33,34)31-16-15-19-7-4-5-8-22(19)31;/h4-14H,15-18H2,1-3H3;1H
• InChIKey: UPMVKWICSVKZSZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923721) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12.Cl.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is UPMVKWICSVKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2.ClH/c1-29(2)17-18-30(27-28-25-23(35-3)9-6-10-24(25)36-27)26(32)20-11-13-21(14-12-20)37(33,34)31-16-15-19-7-4-5-8-22(19)31;/h4-14H,15-18H2,1-3H3;1H.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 573.14 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).