N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C30H26FN3O3S2 — CID 43989959

About N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43989959) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43989959
• Molecular Formula: C30H26FN3O3S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12
• InChI: InChI=1S/C30H26FN3O3S2/c1-20(2)26-9-6-10-27-28(26)32-30(38-27)34(19-21-7-4-3-5-8-21)29(35)22-11-15-24(16-12-22)33-39(36,37)25-17-13-23(31)14-18-25/h3-18,20,33H,19H2,1-2H3
• InChIKey: UTRYIQNXUGCXDK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 43989959) is N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12.

What is the InChIKey of N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is UTRYIQNXUGCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c1-20(2)26-9-6-10-27-28(26)32-30(38-27)34(19-21-7-4-3-5-8-21)29(35)22-11-15-24(16-12-22)33-39(36,37)25-17-13-23(31)14-18-25/h3-18,20,33H,19H2,1-2H3.

What are the key properties of N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 559.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).