2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

C27H26BrClF3N3O4S — CID 132644542

About 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132644542) has the molecular formula C27H26BrClF3N3O4S and a molecular weight of 660.94 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
• PubChem CID: 132644542
• Molecular Formula: C27H26BrClF3N3O4S
• Molecular Weight: 660.94 g/mol
• Exact Mass: 659.05
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H26BrClF3N3O4S/c1-3-33-26(37)18(2)34(16-19-8-7-9-21(28)14-19)25(36)17-35(40(38,39)22-10-5-4-6-11-22)24-15-20(27(30,31)32)12-13-23(24)29/h4-15,18H,3,16-17H2,1-2H3,(H,33,37)
• InChIKey: VKDYVRKRCDFILD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.94
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (CID 132644542) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?

The InChIKey is VKDYVRKRCDFILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClF3N3O4S/c1-3-33-26(37)18(2)34(16-19-8-7-9-21(28)14-19)25(36)17-35(40(38,39)22-10-5-4-6-11-22)24-15-20(27(30,31)32)12-13-23(24)29/h4-15,18H,3,16-17H2,1-2H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 660.94 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132644542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).