2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C36H40BrN3O5S — CID 133228582

About 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228582) has the molecular formula C36H40BrN3O5S and a molecular weight of 706.70 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228582
• Molecular Formula: C36H40BrN3O5S
• Molecular Weight: 706.70 g/mol
• Exact Mass: 705.19
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C36H40BrN3O5S/c1-5-27(3)38-36(42)34(23-28-10-7-6-8-11-28)39(24-29-12-9-13-30(37)22-29)35(41)25-40(31-16-14-26(2)15-17-31)46(43,44)33-20-18-32(45-4)19-21-33/h6-22,27,34H,5,23-25H2,1-4H3,(H,38,42)
• InChIKey: ZWUHXKCWEOQISI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228582) is 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is ZWUHXKCWEOQISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O5S/c1-5-27(3)38-36(42)34(23-28-10-7-6-8-11-28)39(24-29-12-9-13-30(37)22-29)35(41)25-40(31-16-14-26(2)15-17-31)46(43,44)33-20-18-32(45-4)19-21-33/h6-22,27,34H,5,23-25H2,1-4H3,(H,38,42).

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

2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 706.70 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).