PUWLQAPPGOASQC-UHFFFAOYSA-N

C₄₆H₅₂Cl₂F₂N₆O₆S₂ — CID 152766164

About PUWLQAPPGOASQC-UHFFFAOYSA-N

PUWLQAPPGOASQC-UHFFFAOYSA-N (PubChem CID 152766164) has the molecular formula C₄₆H₅₂Cl₂F₂N₆O₆S₂ and a molecular weight of 957.99 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-[4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: PUWLQAPPGOASQC-UHFFFAOYSA-N
• PubChem CID: 152766164
• Molecular Formula: C₄₆H₅₂Cl₂F₂N₆O₆S₂
• Molecular Weight: 957.99 g/mol
• Exact Mass: 956.27
• IUPAC Name: 3-[chloro(difluoro)methyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-[4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• SMILES: CN(C)CCCNc1ccc(S(=O)(=O)c2cc(C(N)=O)c(Oc3ccc4[nH]ccc4c3)c(S(=O)(=O)C(F)(F)Cl)c2N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1
• InChI: InChI=1S/C46H52Cl2F2N6O6S2/c1-45(2)18-16-32(38(28-45)30-6-8-33(47)9-7-30)29-55-22-24-56(25-23-55)41-40(63(58,59)36-13-10-34(11-14-36)52-19-5-21-54(3)4)27-37(44(51)57)42(43(41)64(60,61)46(48,49)50)62-35-12-15-39-31(26-35)17-20-53-39/h6-15,17,20,26-27,52-53H,5,16,18-19,21-25,28-29H2,1-4H3,(H2,51,57)
• InChIKey: PUWLQAPPGOASQC-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 158.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.99
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PUWLQAPPGOASQC-UHFFFAOYSA-N?

The IUPAC name of PUWLQAPPGOASQC-UHFFFAOYSA-N (CID 152766164) is 3-[chloro(difluoro)methyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-[4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

What is the SMILES notation for PUWLQAPPGOASQC-UHFFFAOYSA-N?

The canonical SMILES for PUWLQAPPGOASQC-UHFFFAOYSA-N is CN(C)CCCNc1ccc(S(=O)(=O)c2cc(C(N)=O)c(Oc3ccc4[nH]ccc4c3)c(S(=O)(=O)C(F)(F)Cl)c2N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1.

What is the InChIKey of PUWLQAPPGOASQC-UHFFFAOYSA-N?

The InChIKey is PUWLQAPPGOASQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl2F2N6O6S2/c1-45(2)18-16-32(38(28-45)30-6-8-33(47)9-7-30)29-55-22-24-56(25-23-55)41-40(63(58,59)36-13-10-34(11-14-36)52-19-5-21-54(3)4)27-37(44(51)57)42(43(41)64(60,61)46(48,49)50)62-35-12-15-39-31(26-35)17-20-53-39/h6-15,17,20,26-27,52-53H,5,16,18-19,21-25,28-29H2,1-4H3,(H2,51,57).

What are the key properties of PUWLQAPPGOASQC-UHFFFAOYSA-N?

PUWLQAPPGOASQC-UHFFFAOYSA-N has a molecular weight of 957.99 g/mol, XLogP of 9.26, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for PUWLQAPPGOASQC-UHFFFAOYSA-N is sourced from PubChem (CID 152766164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152766164 — identifiers, structure, computed properties (public domain)

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