N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C24H30Cl2FN3O4S — CID 100709090

About N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100709090) has the molecular formula C24H30Cl2FN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100709090
• Molecular Formula: C24H30Cl2FN3O4S
• Molecular Weight: 546.49 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl2FN3O4S/c1-16(2)28-24(32)17(3)29(15-20-21(25)7-5-8-22(20)26)23(31)9-6-14-30(35(4,33)34)19-12-10-18(27)11-13-19/h5,7-8,10-13,16-17H,6,9,14-15H2,1-4H3,(H,28,32)/t17-/m0/s1
• InChIKey: CPEACJHOLBCEJQ-KRWDZBQOSA-N
• XLogP: 4.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100709090) is N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is CPEACJHOLBCEJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30Cl2FN3O4S/c1-16(2)28-24(32)17(3)29(15-20-21(25)7-5-8-22(20)26)23(31)9-6-14-30(35(4,33)34)19-12-10-18(27)11-13-19/h5,7-8,10-13,16-17H,6,9,14-15H2,1-4H3,(H,28,32)/t17-/m0/s1.

What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 546.49 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100709090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).