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

C31H27ClN6O5S — CID 118025357

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

[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 118025357) has the molecular formula C31H27ClN6O5S and a molecular weight of 631.11 g/mol. Its IUPAC name is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
• PubChem CID: 118025357
• Molecular Formula: C31H27ClN6O5S
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.15
• IUPAC Name: [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
• SMILES: Cc1cc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H27ClN6O5S/c1-20-17-21(11-12-27(20)38(40)41)30(39)36-15-13-22(14-16-36)34-31-33-18-26(32)29(35-31)25-19-37(28-10-6-5-9-24(25)28)44(42,43)23-7-3-2-4-8-23/h2-12,17-19,22H,13-16H2,1H3,(H,33,34,35)
• InChIKey: LNLNLBCIEIPXAZ-UHFFFAOYSA-N
• XLogP: 5.92
• 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	631.11
LogP ≤ 5	5.92
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]-(3-methyl-4-nitrophenyl)methanone?

The IUPAC name of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 118025357) is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

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

The canonical SMILES for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is LNLNLBCIEIPXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O5S/c1-20-17-21(11-12-27(20)38(40)41)30(39)36-15-13-22(14-16-36)34-31-33-18-26(32)29(35-31)25-19-37(28-10-6-5-9-24(25)28)44(42,43)23-7-3-2-4-8-23/h2-12,17-19,22H,13-16H2,1H3,(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]-(3-methyl-4-nitrophenyl)methanone?

[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 631.11 g/mol, XLogP of 5.92, 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]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 118025357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).