4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H35N3O5S — CID 100522086

About 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100522086) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100522086
• Molecular Formula: C25H35N3O5S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.23
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H35N3O5S/c1-5-16-26-25(30)20(2)28(19-21-11-9-12-22(18-21)33-4)24(29)15-10-17-27(3)34(31,32)23-13-7-6-8-14-23/h6-9,11-14,18,20H,5,10,15-17,19H2,1-4H3,(H,26,30)/t20-/m1/s1
• InChIKey: DDXLJZYLKYBXMI-HXUWFJFHSA-N
• XLogP: 3.04
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100522086) is 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is DDXLJZYLKYBXMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-5-16-26-25(30)20(2)28(19-21-11-9-12-22(18-21)33-4)24(29)15-10-17-27(3)34(31,32)23-13-7-6-8-14-23/h6-9,11-14,18,20H,5,10,15-17,19H2,1-4H3,(H,26,30)/t20-/m1/s1.

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100522086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).