2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H32BrClF3N3O4S — CID 133228560

About 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228560) has the molecular formula C30H32BrClF3N3O4S and a molecular weight of 703.02 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228560
• Molecular Formula: C30H32BrClF3N3O4S
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.09
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H32BrClF3N3O4S/c1-4-20(2)36-29(40)27(16-21-9-6-5-7-10-21)37(18-22-11-8-12-23(31)15-22)28(39)19-38(43(3,41)42)24-13-14-26(32)25(17-24)30(33,34)35/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,36,40)
• InChIKey: KYRKWWBTTHZWDH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228560) is 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is KYRKWWBTTHZWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClF3N3O4S/c1-4-20(2)36-29(40)27(16-21-9-6-5-7-10-21)37(18-22-11-8-12-23(31)15-22)28(39)19-38(43(3,41)42)24-13-14-26(32)25(17-24)30(33,34)35/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,36,40).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 703.02 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).