N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide

C28H25N3O4S2 — CID 44949341

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 44949341) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 44949341
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4c(C)cc(C)cc4s3)cc2)cc1
• InChI: InChI=1S/C28H25N3O4S2/c1-18-6-12-24(13-7-18)37(33,34)30-22-10-8-21(9-11-22)27(32)31(17-23-5-4-14-35-23)28-29-26-20(3)15-19(2)16-25(26)36-28/h4-16,30H,17H2,1-3H3
• InChIKey: WDYAEKIVMGHYGH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 44949341) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4c(C)cc(C)cc4s3)cc2)cc1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is WDYAEKIVMGHYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-18-6-12-24(13-7-18)37(33,34)30-22-10-8-21(9-11-22)27(32)31(17-23-5-4-14-35-23)28-29-26-20(3)15-19(2)16-25(26)36-28/h4-16,30H,17H2,1-3H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 531.66 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 44949341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).