2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37BrFN3O4S — CID 133173051

About 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173051) has the molecular formula C35H37BrFN3O4S and a molecular weight of 694.67 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133173051
• Molecular Formula: C35H37BrFN3O4S
• Molecular Weight: 694.67 g/mol
• Exact Mass: 693.17
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H37BrFN3O4S/c1-25(2)22-38-35(42)33(21-27-8-5-4-6-9-27)39(23-28-10-7-11-29(36)20-28)34(41)24-40(31-16-12-26(3)13-17-31)45(43,44)32-18-14-30(37)15-19-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)
• InChIKey: WFJCTUKQTLWHGV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173051) is 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is WFJCTUKQTLWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrFN3O4S/c1-25(2)22-38-35(42)33(21-27-8-5-4-6-9-27)39(23-28-10-7-11-29(36)20-28)34(41)24-40(31-16-12-26(3)13-17-31)45(43,44)32-18-14-30(37)15-19-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 694.67 g/mol, XLogP of 6.50, 13 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-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).