N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C37H42ClN3O5S — CID 133153550

About N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153550) has the molecular formula C37H42ClN3O5S and a molecular weight of 676.28 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133153550
• Molecular Formula: C37H42ClN3O5S
• Molecular Weight: 676.28 g/mol
• Exact Mass: 675.25
• IUPAC Name: N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C37H42ClN3O5S/c1-6-28(4)39-37(43)35(23-29-11-8-7-9-12-29)40(24-30-13-10-14-33(22-30)46-5)36(42)25-41(32-18-15-26(2)27(3)21-32)47(44,45)34-19-16-31(38)17-20-34/h7-22,28,35H,6,23-25H2,1-5H3,(H,39,43)
• InChIKey: IPKVYPZFGMBGOQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.28
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133153550) is N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

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

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

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

The InChIKey is IPKVYPZFGMBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O5S/c1-6-28(4)39-37(43)35(23-29-11-8-7-9-12-29)40(24-30-13-10-14-33(22-30)46-5)36(42)25-41(32-18-15-26(2)27(3)21-32)47(44,45)34-19-16-31(38)17-20-34/h7-22,28,35H,6,23-25H2,1-5H3,(H,39,43).

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

N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 676.28 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).