[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

C30H24ClFN6O5S — CID 118025523

About [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 118025523) has the molecular formula C30H24ClFN6O5S and a molecular weight of 635.08 g/mol. Its IUPAC name is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
• PubChem CID: 118025523
• Molecular Formula: C30H24ClFN6O5S
• Molecular Weight: 635.08 g/mol
• Exact Mass: 634.12
• IUPAC Name: [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1F)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
• InChI: InChI=1S/C30H24ClFN6O5S/c31-25-17-33-30(34-19-12-14-36(15-13-19)29(39)23-11-10-20(38(40)41)16-26(23)32)35-28(25)24-18-37(27-9-5-4-8-22(24)27)44(42,43)21-6-2-1-3-7-21/h1-11,16-19H,12-15H2,(H,33,34,35)
• InChIKey: FRVKHZKOXUIJMV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 140.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The IUPAC name of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (CID 118025523) is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

What is the SMILES notation for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The canonical SMILES for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.

What is the InChIKey of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The InChIKey is FRVKHZKOXUIJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN6O5S/c31-25-17-33-30(34-19-12-14-36(15-13-19)29(39)23-11-10-20(38(40)41)16-26(23)32)35-28(25)24-18-37(27-9-5-4-8-22(24)27)44(42,43)21-6-2-1-3-7-21/h1-11,16-19H,12-15H2,(H,33,34,35).

What are the key properties of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 635.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 118025523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).