N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide

C27H28N2O3S2 — CID 43989979

About N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide

N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide (PubChem CID 43989979) has the molecular formula C27H28N2O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
• PubChem CID: 43989979
• Molecular Formula: C27H28N2O3S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.15
• IUPAC Name: N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)nc12
• InChI: InChI=1S/C27H28N2O3S2/c1-18(2)23-11-8-12-24-25(23)28-27(33-24)29(17-20-9-6-5-7-10-20)26(30)21-13-15-22(16-14-21)34(31,32)19(3)4/h5-16,18-19H,17H2,1-4H3
• InChIKey: WTLPEICMPDKCNS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide?

The IUPAC name of N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide (CID 43989979) is N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide.

What is the SMILES notation for N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide?

The canonical SMILES for N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide is CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)nc12.

What is the InChIKey of N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide?

The InChIKey is WTLPEICMPDKCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S2/c1-18(2)23-11-8-12-24-25(23)28-27(33-24)29(17-20-9-6-5-7-10-20)26(30)21-13-15-22(16-14-21)34(31,32)19(3)4/h5-16,18-19H,17H2,1-4H3.

What are the key properties of N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide?

N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 492.67 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 43989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).