N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

C28H25ClN6O4S2 — CID 118025152

About N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 118025152) has the molecular formula C28H25ClN6O4S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• PubChem CID: 118025152
• Molecular Formula: C28H25ClN6O4S2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.11
• IUPAC Name: N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• SMILES: Nc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C28H25ClN6O4S2/c29-25-16-31-28(32-20-14-15-34(17-20)40(36,37)22-12-10-19(30)11-13-22)33-27(25)24-18-35(26-9-5-4-8-23(24)26)41(38,39)21-6-2-1-3-7-21/h1-13,16,18,20H,14-15,17,30H2,(H,31,32,33)
• InChIKey: QOLFRIGZCGBDIR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The IUPAC name of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 118025152) is N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

What is the SMILES notation for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The canonical SMILES for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.

What is the InChIKey of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The InChIKey is QOLFRIGZCGBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4S2/c29-25-16-31-28(32-20-14-15-34(17-20)40(36,37)22-12-10-19(30)11-13-22)33-27(25)24-18-35(26-9-5-4-8-23(24)26)41(38,39)21-6-2-1-3-7-21/h1-13,16,18,20H,14-15,17,30H2,(H,31,32,33).

What are the key properties of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 609.13 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 118025152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).