1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone

C141H153Cl3F6N18O21S3 — CID 163877207

About 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone

1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone (PubChem CID 163877207) has the molecular formula C141H153Cl3F6N18O21S3 and a molecular weight of 2752.43 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone
• PubChem CID: 163877207
• Molecular Formula: C141H153Cl3F6N18O21S3
• Molecular Weight: 2752.43 g/mol
• Exact Mass: 2748.96
• IUPAC Name: 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)c(C(F)(F)F)c2)C1.Cc1cc(Cl)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/2C47H50ClF3N6O7S.C47H53ClN6O7S/c1-46(2)13-9-33(38(25-46)31-3-7-40(48)39(22-31)47(49,50)51)28-55-15-17-56(18-16-55)34-4-6-37(44(23-34)64-35-21-32-10-14-52-45(32)54-27-35)43(58)29-65(61,62)36-5-8-41(42(24-36)57(59)60)53-26-30-11-19-63-20-12-30;1-46(2)13-9-32(39(25-46)37-6-3-33(22-40(37)48)47(49,50)51)28-55-15-17-56(18-16-55)34-4-7-38(44(23-34)64-35-21-31-10-14-52-45(31)54-27-35)43(58)29-65(61,62)36-5-8-41(42(24-36)57(59)60)53-26-30-11-19-63-20-12-30;1-31-22-35(48)4-7-39(31)41-26-47(2,3)14-10-34(41)29-52-16-18-53(19-17-52)36-5-8-40(45(24-36)61-37-23-33-11-15-49-46(33)51-28-37)44(55)30-62(58,59)38-6-9-42(43(25-38)54(56)57)50-27-32-12-20-60-21-13-32/h2*3-8,10,14,21-24,27,30,53H,9,11-13,15-20,25-26,28-29H2,1-2H3,(H,52,54);4-9,11,15,22-25,28,32,50H,10,12-14,16-21,26-27,29-30H2,1-3H3,(H,49,51)
• InChIKey: PPXWYOUSCVVNJJ-UHFFFAOYSA-N
• XLogP: 29.94
• TPSA: 480.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2752.43
LogP ≤ 5	29.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone (CID 163877207) is 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)c(C(F)(F)F)c2)C1.Cc1cc(Cl)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

What is the InChIKey of 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone?

The InChIKey is PPXWYOUSCVVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H50ClF3N6O7S.C47H53ClN6O7S/c1-46(2)13-9-33(38(25-46)31-3-7-40(48)39(22-31)47(49,50)51)28-55-15-17-56(18-16-55)34-4-6-37(44(23-34)64-35-21-32-10-14-52-45(32)54-27-35)43(58)29-65(61,62)36-5-8-41(42(24-36)57(59)60)53-26-30-11-19-63-20-12-30;1-46(2)13-9-32(39(25-46)37-6-3-33(22-40(37)48)47(49,50)51)28-55-15-17-56(18-16-55)34-4-7-38(44(23-34)64-35-21-31-10-14-52-45(31)54-27-35)43(58)29-65(61,62)36-5-8-41(42(24-36)57(59)60)53-26-30-11-19-63-20-12-30;1-31-22-35(48)4-7-39(31)41-26-47(2,3)14-10-34(41)29-52-16-18-53(19-17-52)36-5-8-40(45(24-36)61-37-23-33-11-15-49-46(33)51-28-37)44(55)30-62(58,59)38-6-9-42(43(25-38)54(56)57)50-27-32-12-20-60-21-13-32/h2*3-8,10,14,21-24,27,30,53H,9,11-13,15-20,25-26,28-29H2,1-2H3,(H,52,54);4-9,11,15,22-25,28,32,50H,10,12-14,16-21,26-27,29-30H2,1-3H3,(H,49,51).

What are the key properties of 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone?

1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone has a molecular weight of 2752.43 g/mol, XLogP of 29.94, 42 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-chloro-2-methylphenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone;1-[4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylethanone is sourced from PubChem (CID 163877207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).