4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine

C28H20ClN7O4S — CID 170699239

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 170699239) has the molecular formula C28H20ClN7O4S and a molecular weight of 586.03 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine
• PubChem CID: 170699239
• Molecular Formula: C28H20ClN7O4S
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.10
• IUPAC Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine
• SMILES: O=[N+]([O-])c1ccc(Cc2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)n[nH]2)cc1
• InChI: InChI=1S/C28H20ClN7O4S/c29-24-16-30-28(31-26-15-19(33-34-26)14-18-10-12-20(13-11-18)36(37)38)32-27(24)23-17-35(25-9-5-4-8-22(23)25)41(39,40)21-6-2-1-3-7-21/h1-13,15-17H,14H2,(H2,30,31,32,33,34)
• InChIKey: VLJSAWREPTVMAL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 148.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine (CID 170699239) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(Cc2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)n[nH]2)cc1.

What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine?

The InChIKey is VLJSAWREPTVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O4S/c29-24-16-30-28(31-26-15-19(33-34-26)14-18-10-12-20(13-11-18)36(37)38)32-27(24)23-17-35(25-9-5-4-8-22(23)25)41(39,40)21-6-2-1-3-7-21/h1-13,15-17H,14H2,(H2,30,31,32,33,34).

What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine?

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 586.03 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 170699239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).