4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

C25H25N3O3S2 — CID 20630338

About 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 20630338) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• PubChem CID: 20630338
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NS(=O)(=O)C(C)(C)C)cc4)cc3)sc2c1
• InChI: InChI=1S/C25H25N3O3S2/c1-16-5-14-21-22(15-16)32-24(27-21)18-8-10-19(11-9-18)26-23(29)17-6-12-20(13-7-17)28-33(30,31)25(2,3)4/h5-15,28H,1-4H3,(H,26,29)
• InChIKey: XYWBUIBCZUNPOS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (CID 20630338) is 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NS(=O)(=O)C(C)(C)C)cc4)cc3)sc2c1.

What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The InChIKey is XYWBUIBCZUNPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16-5-14-21-22(15-16)32-24(27-21)18-8-10-19(11-9-18)26-23(29)17-6-12-20(13-7-17)28-33(30,31)25(2,3)4/h5-15,28H,1-4H3,(H,26,29).

What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 20630338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).