N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H29ClN4O5S3 — CID 44947669

About N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947669) has the molecular formula C26H29ClN4O5S3 and a molecular weight of 609.20 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44947669
• Molecular Formula: C26H29ClN4O5S3
• Molecular Weight: 609.20 g/mol
• Exact Mass: 608.10
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl
• InChI: InChI=1S/C26H28N4O5S3.ClH/c1-28(2)16-17-30(26-27-23-15-14-22(37(4,32)33)18-24(23)36-26)25(31)19-10-12-21(13-11-19)38(34,35)29(3)20-8-6-5-7-9-20;/h5-15,18H,16-17H2,1-4H3;1H
• InChIKey: IDTVTCMRZIHUOQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.20
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947669) is N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is IDTVTCMRZIHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S3.ClH/c1-28(2)16-17-30(26-27-23-15-14-22(37(4,32)33)18-24(23)36-26)25(31)19-10-12-21(13-11-19)38(34,35)29(3)20-8-6-5-7-9-20;/h5-15,18H,16-17H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 609.20 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).