N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide

C23H22Cl2N4O4S — CID 505152

About N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide

N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide (PubChem CID 505152) has the molecular formula C23H22Cl2N4O4S and a molecular weight of 521.43 g/mol. Its IUPAC name is N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505152
• Molecular Formula: C23H22Cl2N4O4S
• Molecular Weight: 521.43 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
• SMILES: CC(C)S(=O)(=O)c1cccc(N(Cc2cc(Cl)c(N)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C23H22Cl2N4O4S/c1-14(2)34(32,33)17-6-3-5-16(11-17)29(13-15-9-18(24)22(26)19(25)10-15)21(31)12-20(30)23-27-7-4-8-28-23/h3-11,14H,12-13,26H2,1-2H3
• InChIKey: CYPAFPROGXVVGV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide (CID 505152) is N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide.

What is the SMILES notation for N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?

The canonical SMILES for N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide is CC(C)S(=O)(=O)c1cccc(N(Cc2cc(Cl)c(N)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.

What is the InChIKey of N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?

The InChIKey is CYPAFPROGXVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4S/c1-14(2)34(32,33)17-6-3-5-16(11-17)29(13-15-9-18(24)22(26)19(25)10-15)21(31)12-20(30)23-27-7-4-8-28-23/h3-11,14H,12-13,26H2,1-2H3.

What are the key properties of N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?

N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide has a molecular weight of 521.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).