N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide

C44H50Cl2F2N6O6S2 — CID 131975929

About N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide (PubChem CID 131975929) has the molecular formula C44H50Cl2F2N6O6S2 and a molecular weight of 931.96 g/mol. Its IUPAC name is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 131975929
• Molecular Formula: C44H50Cl2F2N6O6S2
• Molecular Weight: 931.96 g/mol
• Exact Mass: 930.26
• IUPAC Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide
• SMILES: CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)Cl
• InChI: InChI=1S/C44H50Cl2F2N6O6S2/c1-43(2)18-16-31(37(27-43)29-6-8-32(45)9-7-29)28-49-21-22-50-33-10-13-36(40(25-33)60-34-11-14-38-30(24-34)17-20-52-38)42(55)53-62(58,59)35-12-15-39(51-19-5-23-54(3)4)41(26-35)61(56,57)44(46,47)48/h6-15,17,20,24-26,49-52H,5,16,18-19,21-23,27-28H2,1-4H3,(H,53,55)
• InChIKey: YQXYYVWILSPZDG-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 161.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.96
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
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 N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide (CID 131975929) is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide.

What is the SMILES notation for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide?

The canonical SMILES for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)Cl.

What is the InChIKey of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide?

The InChIKey is YQXYYVWILSPZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2F2N6O6S2/c1-43(2)18-16-31(37(27-43)29-6-8-32(45)9-7-29)28-49-21-22-50-33-10-13-36(40(25-33)60-34-11-14-38-30(24-34)17-20-52-38)42(55)53-62(58,59)35-12-15-39(51-19-5-23-54(3)4)41(26-35)61(56,57)44(46,47)48/h6-15,17,20,24-26,49-52H,5,16,18-19,21-23,27-28H2,1-4H3,(H,53,55).

What are the key properties of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide?

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 931.96 g/mol, XLogP of 9.32, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 131975929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).