N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

C32H33N3O5S — CID 6998353

About N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 6998353) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
• PubChem CID: 6998353
• Molecular Formula: C32H33N3O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(C(O)(C(=O)NN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H33N3O5S/c1-22-10-16-26(17-11-22)32(38,27-18-12-23(2)13-19-27)31(37)33-35(28-8-6-5-7-9-28)30(36)25(4)34-41(39,40)29-20-14-24(3)15-21-29/h5-21,25,34,38H,1-4H3,(H,33,37)/t25-/m1/s1
• InChIKey: IBBBBAKTMPCGOI-RUZDIDTESA-N
• XLogP: 4.28
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (CID 6998353) is N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(C(O)(C(=O)NN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?

The InChIKey is IBBBBAKTMPCGOI-RUZDIDTESA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-22-10-16-26(17-11-22)32(38,27-18-12-23(2)13-19-27)31(37)33-35(28-8-6-5-7-9-28)30(36)25(4)34-41(39,40)29-20-14-24(3)15-21-29/h5-21,25,34,38H,1-4H3,(H,33,37)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?

N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 571.70 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6998353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).