3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide

C28H21BrF8N2O4S — CID 170552093

About 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide

3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide (PubChem CID 170552093) has the molecular formula C28H21BrF8N2O4S and a molecular weight of 713.44 g/mol. Its IUPAC name is 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
• PubChem CID: 170552093
• Molecular Formula: C28H21BrF8N2O4S
• Molecular Weight: 713.44 g/mol
• Exact Mass: 712.03
• IUPAC Name: 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
• SMILES: CS(=O)(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(CC2CC2)C(=O)c2ccccc2)c1F
• InChI: InChI=1S/C28H21BrF8N2O4S/c1-44(42,43)21-13-17(26(31,27(32,33)34)28(35,36)37)12-19(29)23(21)38-24(40)18-8-5-9-20(22(18)30)39(14-15-10-11-15)25(41)16-6-3-2-4-7-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,38,40)
• InChIKey: JRJLSCFLFDEKPH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.44
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide?

The IUPAC name of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide (CID 170552093) is 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide?

The canonical SMILES for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide is CS(=O)(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(CC2CC2)C(=O)c2ccccc2)c1F.

What is the InChIKey of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide?

The InChIKey is JRJLSCFLFDEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF8N2O4S/c1-44(42,43)21-13-17(26(31,27(32,33)34)28(35,36)37)12-19(29)23(21)38-24(40)18-8-5-9-20(22(18)30)39(14-15-10-11-15)25(41)16-6-3-2-4-7-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,38,40).

What are the key properties of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide?

3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide has a molecular weight of 713.44 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 170552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).