N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C28H25ClN6O3S — CID 162674700

About N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162674700) has the molecular formula C28H25ClN6O3S and a molecular weight of 561.07 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• PubChem CID: 162674700
• Molecular Formula: C28H25ClN6O3S
• Molecular Weight: 561.07 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Cl)c(O)c2)n1)c1ccccc1
• InChI: InChI=1S/C28H25ClN6O3S/c29-22-13-12-20(18-24(22)36)25-26(35-27(34-25)19-8-3-1-4-9-19)23-14-17-31-28(33-23)30-15-7-16-32-39(37,38)21-10-5-2-6-11-21/h1-6,8-14,17-18,32,36H,7,15-16H2,(H,34,35)(H,30,31,33)
• InChIKey: VTMBYEFZJOFTBN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The IUPAC name of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162674700) is N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The canonical SMILES for N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Cl)c(O)c2)n1)c1ccccc1.

What is the InChIKey of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The InChIKey is VTMBYEFZJOFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3S/c29-22-13-12-20(18-24(22)36)25-26(35-27(34-25)19-8-3-1-4-9-19)23-14-17-31-28(33-23)30-15-7-16-32-39(37,38)21-10-5-2-6-11-21/h1-6,8-14,17-18,32,36H,7,15-16H2,(H,34,35)(H,30,31,33).

What are the key properties of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 561.07 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).