4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C23H30ClN3O3S2 — CID 18585686

About 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 18585686) has the molecular formula C23H30ClN3O3S2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 18585686
• Molecular Formula: C23H30ClN3O3S2
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.14
• IUPAC Name: 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1.Cl
• InChI: InChI=1S/C23H29N3O3S2.ClH/c1-17-15-18(2)22-20(16-17)24-23(30-22)26(13-12-25(3)4)21(27)11-8-14-31(28,29)19-9-6-5-7-10-19;/h5-7,9-10,15-16H,8,11-14H2,1-4H3;1H
• InChIKey: YSXJAYUAAGLDAT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 18585686) is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1.Cl.

What is the InChIKey of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is YSXJAYUAAGLDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2.ClH/c1-17-15-18(2)22-20(16-17)24-23(30-22)26(13-12-25(3)4)21(27)11-8-14-31(28,29)19-9-6-5-7-10-19;/h5-7,9-10,15-16H,8,11-14H2,1-4H3;1H.

What are the key properties of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 496.10 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 18585686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).