N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C25H26N2O4S2 — CID 16938983

About N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16938983) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 16938983
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccco2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C25H26N2O4S2/c1-17(2)21-7-4-8-22-24(21)26-25(32-22)27(16-19-6-5-14-31-19)23(28)13-15-33(29,30)20-11-9-18(3)10-12-20/h4-12,14,17H,13,15-16H2,1-3H3
• InChIKey: KHWKCDCYJYFYFE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 16938983) is N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccco2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is KHWKCDCYJYFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-17(2)21-7-4-8-22-24(21)26-25(32-22)27(16-19-6-5-14-31-19)23(28)13-15-33(29,30)20-11-9-18(3)10-12-20/h4-12,14,17H,13,15-16H2,1-3H3.

What are the key properties of N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?

N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 482.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16938983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).