N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C24H32ClN3O4S — CID 100646272

About N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100646272) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100646272
• Molecular Formula: C24H32ClN3O4S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H32ClN3O4S/c1-18(2)26-24(30)19(3)27(17-20-9-6-5-7-10-20)23(29)11-8-16-28(33(4,31)32)22-14-12-21(25)13-15-22/h5-7,9-10,12-15,18-19H,8,11,16-17H2,1-4H3,(H,26,30)/t19-/m0/s1
• InChIKey: YDFSATHEPBIAET-IBGZPJMESA-N
• XLogP: 3.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100646272) is N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is YDFSATHEPBIAET-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-18(2)26-24(30)19(3)27(17-20-9-6-5-7-10-20)23(29)11-8-16-28(33(4,31)32)22-14-12-21(25)13-15-22/h5-7,9-10,12-15,18-19H,8,11,16-17H2,1-4H3,(H,26,30)/t19-/m0/s1.

What are the key properties of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 494.06 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).