4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C99H117Cl2F3N13O13PS4 — CID 160628827

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 160628827) has the molecular formula C99H117Cl2F3N13O13PS4 and a molecular weight of 1984.24 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 160628827
• Molecular Formula: C99H117Cl2F3N13O13PS4
• Molecular Weight: 1984.24 g/mol
• Exact Mass: 1981.68
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=P1(C)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCC5CCC(N=S(C)(C)=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H59ClF3N6O6PS2.C49H58ClN7O7S2/c1-34(32-59-22-24-67(4,5)25-23-59)26-36-8-12-42(29-46(36)68(62,63)50(52,53)54)69(64,65)57-48(61)43-13-11-40(28-45(43)66-41-27-37-15-17-55-47(37)56-31-41)60-20-18-58(19-21-60)33-38-14-16-49(2,3)30-44(38)35-6-9-39(51)10-7-35;1-49(2)21-19-37(44(30-49)34-9-12-38(50)13-10-34)32-55-23-25-56(26-24-55)40-16-18-43(46(28-40)64-41-27-36-20-22-51-47(36)52-31-41)48(58)54-66(62,63)42-17-11-35(45(29-42)57(59)60)8-5-33-6-14-39(15-7-33)53-65(3,4)61/h6-13,15,17,27-29,31,34H,4,14,16,18-26,30,32-33H2,1-3,5H3,(H,55,56)(H,57,61);9-13,16-18,20,22,27-29,31,33,39H,5-8,14-15,19,21,23-26,30,32H2,1-4H3,(H,51,52)(H,54,58)/t34-;/m1./s1
• InChIKey: RHQTVZZKDXVPLB-MDYNBEAQSA-N
• XLogP: 19.82
• TPSA: 325.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.24
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 160628827) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=P1(C)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCC5CCC(N=S(C)(C)=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is RHQTVZZKDXVPLB-MDYNBEAQSA-N. The full InChI is InChI=1S/C50H59ClF3N6O6PS2.C49H58ClN7O7S2/c1-34(32-59-22-24-67(4,5)25-23-59)26-36-8-12-42(29-46(36)68(62,63)50(52,53)54)69(64,65)57-48(61)43-13-11-40(28-45(43)66-41-27-37-15-17-55-47(37)56-31-41)60-20-18-58(19-21-60)33-38-14-16-49(2,3)30-44(38)35-6-9-39(51)10-7-35;1-49(2)21-19-37(44(30-49)34-9-12-38(50)13-10-34)32-55-23-25-56(26-24-55)40-16-18-43(46(28-40)64-41-27-36-20-22-51-47(36)52-31-41)48(58)54-66(62,63)42-17-11-35(45(29-42)57(59)60)8-5-33-6-14-39(15-7-33)53-65(3,4)61/h6-13,15,17,27-29,31,34H,4,14,16,18-26,30,32-33H2,1-3,5H3,(H,55,56)(H,57,61);9-13,16-18,20,22,27-29,31,33,39H,5-8,14-15,19,21,23-26,30,32H2,1-4H3,(H,51,52)(H,54,58)/t34-;/m1./s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1984.24 g/mol, XLogP of 19.82, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexyl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 160628827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).