4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone

C133H156Cl3N15O17S5 — CID 160678049

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone (PubChem CID 160678049) has the molecular formula C133H156Cl3N15O17S5 and a molecular weight of 2503.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone
• PubChem CID: 160678049
• Molecular Formula: C133H156Cl3N15O17S5
• Molecular Weight: 2503.49 g/mol
• Exact Mass: 2499.95
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5c(c4)C=CC5)c3)CC2)=C(c2ccc(Cl)cc2)C1.CC[C@@H](CCN1CCCCC1)Nc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(C)(=O)=O.CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C46H51ClN6O7S.C44H59ClN4O5S2.C43H46ClN5O5S2/c1-46(2)17-14-34(40(27-46)32-6-8-35(47)9-7-32)30-51-18-20-52(21-19-51)36-10-12-39(44(25-36)60-37-24-33-4-3-5-41(33)49-29-37)45(54)50-61(57,58)38-11-13-42(43(26-38)53(55)56)48-28-31-15-22-59-23-16-31;1-5-37(20-24-47-22-7-6-8-23-47)46-41-18-17-39(29-43(41)55(4,51)52)56(53,54)32-42(50)34-11-15-38(16-12-34)49-27-25-48(26-28-49)31-35-30-44(2,3)21-19-40(35)33-9-13-36(45)14-10-33;1-46(2)23-22-36(30-55-38-9-4-3-5-10-38)45-41-21-20-39(28-42(41)49(51)52)56(53,54)31-43(50)33-14-18-37(19-15-33)48-26-24-47(25-27-48)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-4,6-13,24-26,29,31,48H,5,14-23,27-28,30H2,1-2H3,(H,50,54);9-18,29,37,46H,5-8,19-28,30-32H2,1-4H3;3-21,28,36,45H,22-27,29-31H2,1-2H3/t;37-;36-/m.00/s1
• InChIKey: RNTYEUUKPCIDHW-JXGRXNOJSA-N
• XLogP: 25.42
• TPSA: 379.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2503.49
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone (CID 160678049) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5c(c4)C=CC5)c3)CC2)=C(c2ccc(Cl)cc2)C1.CC[C@@H](CCN1CCCCC1)Nc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(C)(=O)=O.CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone?

The InChIKey is RNTYEUUKPCIDHW-JXGRXNOJSA-N. The full InChI is InChI=1S/C46H51ClN6O7S.C44H59ClN4O5S2.C43H46ClN5O5S2/c1-46(2)17-14-34(40(27-46)32-6-8-35(47)9-7-32)30-51-18-20-52(21-19-51)36-10-12-39(44(25-36)60-37-24-33-4-3-5-41(33)49-29-37)45(54)50-61(57,58)38-11-13-42(43(26-38)53(55)56)48-28-31-15-22-59-23-16-31;1-5-37(20-24-47-22-7-6-8-23-47)46-41-18-17-39(29-43(41)55(4,51)52)56(53,54)32-42(50)34-11-15-38(16-12-34)49-27-25-48(26-28-49)31-35-30-44(2,3)21-19-40(35)33-9-13-36(45)14-10-33;1-46(2)23-22-36(30-55-38-9-4-3-5-10-38)45-41-21-20-39(28-42(41)49(51)52)56(53,54)31-43(50)33-14-18-37(19-15-33)48-26-24-47(25-27-48)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-4,6-13,24-26,29,31,48H,5,14-23,27-28,30H2,1-2H3,(H,50,54);9-18,29,37,46H,5-8,19-28,30-32H2,1-4H3;3-21,28,36,45H,22-27,29-31H2,1-2H3/t;37-;36-/m.00/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone has a molecular weight of 2503.49 g/mol, XLogP of 25.42, 45 rotatable bonds, 4 hydrogen bond donors, and 30 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]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone is sourced from PubChem (CID 160678049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).