N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide

C44H44N6O5S2 — CID 67118813

About N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide

N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide (PubChem CID 67118813) has the molecular formula C44H44N6O5S2 and a molecular weight of 801.01 g/mol. Its IUPAC name is N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide
• PubChem CID: 67118813
• Molecular Formula: C44H44N6O5S2
• Molecular Weight: 801.01 g/mol
• Exact Mass: 800.28
• IUPAC Name: N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide
• SMILES: COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc3c(NS(=O)(=O)c4ccc(NC5CCCC5Sc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1
• InChI: InChI=1S/C44H44N6O5S2/c1-55-44(29-32-13-8-9-16-36(32)31-11-4-2-5-12-31)23-25-49(26-24-44)33-19-21-37-40(27-33)45-30-46-43(37)48-57(53,54)35-20-22-38(41(28-35)50(51)52)47-39-17-10-18-42(39)56-34-14-6-3-7-15-34/h2-9,11-16,19-22,27-28,30,39,42,47H,10,17-18,23-26,29H2,1H3,(H,45,46,48)
• InChIKey: IMYWGLUPZKIKRG-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 139.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.01
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide?

The IUPAC name of N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide (CID 67118813) is N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide.

What is the SMILES notation for N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide?

The canonical SMILES for N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide is COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc3c(NS(=O)(=O)c4ccc(NC5CCCC5Sc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1.

What is the InChIKey of N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide?

The InChIKey is IMYWGLUPZKIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6O5S2/c1-55-44(29-32-13-8-9-16-36(32)31-11-4-2-5-12-31)23-25-49(26-24-44)33-19-21-37-40(27-33)45-30-46-43(37)48-57(53,54)35-20-22-38(41(28-35)50(51)52)47-39-17-10-18-42(39)56-34-14-6-3-7-15-34/h2-9,11-16,19-22,27-28,30,39,42,47H,10,17-18,23-26,29H2,1H3,(H,45,46,48).

What are the key properties of N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide?

N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide has a molecular weight of 801.01 g/mol, XLogP of 9.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide is sourced from PubChem (CID 67118813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).