N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide

C29H28N6O3S — CID 170949106

About N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide

N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide (PubChem CID 170949106) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide
• PubChem CID: 170949106
• Molecular Formula: C29H28N6O3S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide
• SMILES: CN(C)S(=O)NC(=O)CCC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2nccnc2c1
• InChI: InChI=1S/C29H28N6O3S/c1-34(2)39(38)33-28(36)14-15-29(37)35-27(23-12-13-24-26(18-23)31-17-16-30-24)19-25(32-35)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-13,16-18,27H,14-15,19H2,1-2H3,(H,33,36)
• InChIKey: DLYDZBSXFVDOSL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 107.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide?

The IUPAC name of N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide (CID 170949106) is N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide.

What is the SMILES notation for N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide?

The canonical SMILES for N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide is CN(C)S(=O)NC(=O)CCC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2nccnc2c1.

What is the InChIKey of N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide?

The InChIKey is DLYDZBSXFVDOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-34(2)39(38)33-28(36)14-15-29(37)35-27(23-12-13-24-26(18-23)31-17-16-30-24)19-25(32-35)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-13,16-18,27H,14-15,19H2,1-2H3,(H,33,36).

What are the key properties of N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide?

N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide has a molecular weight of 540.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide is sourced from PubChem (CID 170949106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).