2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide

C45H52Cl2N8O7S — CID 131976128

About 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide

2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide (PubChem CID 131976128) has the molecular formula C45H52Cl2N8O7S and a molecular weight of 919.93 g/mol. Its IUPAC name is 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976128
• Molecular Formula: C45H52Cl2N8O7S
• Molecular Weight: 919.93 g/mol
• Exact Mass: 918.31
• IUPAC Name: 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide
• SMILES: CN(C)CC(=O)N1CCO[C@@H](COc2ncc(S(=O)(=O)NC(=O)c3ccc(NCCNCC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)cc3Oc3cccc4[nH]cnc34)cc2Cl)C1
• InChI: InChI=1S/C45H52Cl2N8O7S/c1-45(2)15-14-30(36(22-45)29-8-10-31(46)11-9-29)23-48-16-17-49-32-12-13-35(40(20-32)62-39-7-5-6-38-42(39)52-28-51-38)43(57)53-63(58,59)34-21-37(47)44(50-24-34)61-27-33-25-55(18-19-60-33)41(56)26-54(3)4/h5-13,20-21,24,28,33,48-49H,14-19,22-23,25-27H2,1-4H3,(H,51,52)(H,53,57)/t33-/m1/s1
• InChIKey: CFOKPFXTWBUHAI-MGBGTMOVSA-N
• XLogP: 7.01
• TPSA: 180.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.93
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The IUPAC name of 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide (CID 131976128) is 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide.

What is the SMILES notation for 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The canonical SMILES for 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide is CN(C)CC(=O)N1CCO[C@@H](COc2ncc(S(=O)(=O)NC(=O)c3ccc(NCCNCC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)cc3Oc3cccc4[nH]cnc34)cc2Cl)C1.

What is the InChIKey of 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The InChIKey is CFOKPFXTWBUHAI-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H52Cl2N8O7S/c1-45(2)15-14-30(36(22-45)29-8-10-31(46)11-9-29)23-48-16-17-49-32-12-13-35(40(20-32)62-39-7-5-6-38-42(39)52-28-51-38)43(57)53-63(58,59)34-21-37(47)44(50-24-34)61-27-33-25-55(18-19-60-33)41(56)26-54(3)4/h5-13,20-21,24,28,33,48-49H,14-19,22-23,25-27H2,1-4H3,(H,51,52)(H,53,57)/t33-/m1/s1.

What are the key properties of 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide has a molecular weight of 919.93 g/mol, XLogP of 7.01, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-4-yloxy)-N-[[5-chloro-6-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).