4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H37Cl2N3O4S — CID 125068693

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125068693) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125068693
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-22(2)34-31(38)29(19-24-12-6-5-7-13-24)35(21-25-14-9-8-11-23(25)3)30(37)15-10-18-36(41(4,39)40)28-20-26(32)16-17-27(28)33/h5-9,11-14,16-17,20,22,29H,10,15,18-19,21H2,1-4H3,(H,34,38)/t29-/m1/s1
• InChIKey: LXMUJHBKCPVCLP-GDLZYMKVSA-N
• XLogP: 6.01
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125068693) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C.

What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is LXMUJHBKCPVCLP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-22(2)34-31(38)29(19-24-12-6-5-7-13-24)35(21-25-14-9-8-11-23(25)3)30(37)15-10-18-36(41(4,39)40)28-20-26(32)16-17-27(28)33/h5-9,11-14,16-17,20,22,29H,10,15,18-19,21H2,1-4H3,(H,34,38)/t29-/m1/s1.

What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 618.63 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125068693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).