N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

C29H31ClN8O5S — CID 54465318

About N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 54465318) has the molecular formula C29H31ClN8O5S and a molecular weight of 639.14 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
• PubChem CID: 54465318
• Molecular Formula: C29H31ClN8O5S
• Molecular Weight: 639.14 g/mol
• Exact Mass: 638.18
• IUPAC Name: N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
• SMILES: Cc1ccc(OCCNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)NS(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H31ClN8O5S/c1-21-7-9-23(10-8-21)43-16-12-32-27(39)17-22-19-36(26-18-25(30)33-28(34-26)37-13-11-31-20-37)14-15-38(22)29(40)35-44(41,42)24-5-3-2-4-6-24/h2-11,13,18,20,22H,12,14-17,19H2,1H3,(H,32,39)(H,35,40)
• InChIKey: XEKSHCDTLHWZDO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.14
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The IUPAC name of N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (CID 54465318) is N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is Cc1ccc(OCCNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)NS(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The InChIKey is XEKSHCDTLHWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O5S/c1-21-7-9-23(10-8-21)43-16-12-32-27(39)17-22-19-36(26-18-25(30)33-28(34-26)37-13-11-31-20-37)14-15-38(22)29(40)35-44(41,42)24-5-3-2-4-6-24/h2-11,13,18,20,22H,12,14-17,19H2,1H3,(H,32,39)(H,35,40).

What are the key properties of N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 639.14 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 54465318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).