(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

C22H28Cl2N2O4S — CID 125057730

About (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (PubChem CID 125057730) has the molecular formula C22H28Cl2N2O4S and a molecular weight of 487.45 g/mol. Its IUPAC name is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
• PubChem CID: 125057730
• Molecular Formula: C22H28Cl2N2O4S
• Molecular Weight: 487.45 g/mol
• Exact Mass: 486.11
• IUPAC Name: (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
• SMILES: CC[C@@H](NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C22H28Cl2N2O4S/c1-6-19(15-8-9-21(30-4)14(3)10-15)25-22(27)20(7-2)26(31(5,28)29)18-12-16(23)11-17(24)13-18/h8-13,19-20H,6-7H2,1-5H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: LPSYJUOXVHWNPW-UXHICEINSA-N
• XLogP: 5.12
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?

The IUPAC name of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (CID 125057730) is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.

What is the SMILES notation for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?

The canonical SMILES for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1.

What is the InChIKey of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?

The InChIKey is LPSYJUOXVHWNPW-UXHICEINSA-N. The full InChI is InChI=1S/C22H28Cl2N2O4S/c1-6-19(15-8-9-21(30-4)14(3)10-15)25-22(27)20(7-2)26(31(5,28)29)18-12-16(23)11-17(24)13-18/h8-13,19-20H,6-7H2,1-5H3,(H,25,27)/t19-,20+/m1/s1.

What are the key properties of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide has a molecular weight of 487.45 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is sourced from PubChem (CID 125057730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).