N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H34ClF2N3O4S — CID 100500524

About N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100500524) has the molecular formula C30H34ClF2N3O4S and a molecular weight of 606.14 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100500524
• Molecular Formula: C30H34ClF2N3O4S
• Molecular Weight: 606.14 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H34ClF2N3O4S/c1-21(2)34-30(38)28(18-22-9-5-4-6-10-22)35(20-23-11-7-12-24(31)17-23)29(37)13-8-16-36(41(3,39)40)25-14-15-26(32)27(33)19-25/h4-7,9-12,14-15,17,19,21,28H,8,13,16,18,20H2,1-3H3,(H,34,38)/t28-/m0/s1
• InChIKey: LGYQZNHAEXEMDC-NDEPHWFRSA-N
• XLogP: 5.33
• 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	606.14
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100500524) is N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is LGYQZNHAEXEMDC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34ClF2N3O4S/c1-21(2)34-30(38)28(18-22-9-5-4-6-10-22)35(20-23-11-7-12-24(31)17-23)29(37)13-8-16-36(41(3,39)40)25-14-15-26(32)27(33)19-25/h4-7,9-12,14-15,17,19,21,28H,8,13,16,18,20H2,1-3H3,(H,34,38)/t28-/m0/s1.

What are the key properties of N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 606.14 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100500524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).