4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

C98H110Cl2N20O12S2 — CID 158839024

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (PubChem CID 158839024) has the molecular formula C98H110Cl2N20O12S2 and a molecular weight of 1895.13 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• PubChem CID: 158839024
• Molecular Formula: C98H110Cl2N20O12S2
• Molecular Weight: 1895.13 g/mol
• Exact Mass: 1892.74
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H57ClN10O6S.C48H53ClN10O6S/c1-50(2)17-11-35(42(30-50)33-3-5-36(51)6-4-33)32-57-21-23-59(24-22-57)39-7-9-41(45(28-39)60-46-27-34-12-18-52-48(34)55-44(46)31-53-60)49(62)56-68(65,66)40-8-10-43(47(29-40)61(63)64)54-37-13-19-58(20-14-37)38-15-25-67-26-16-38;1-48(2)15-11-33(40(26-48)31-3-5-34(49)6-4-31)28-55-19-21-57(22-20-55)36-7-9-39(43(24-36)58-44-23-32-12-16-50-46(32)53-42(44)27-51-58)47(60)54-66(63,64)38-8-10-41(45(25-38)59(61)62)52-35-13-17-56(18-14-35)37-29-65-30-37/h3-10,12,18,27-29,31,37-38,53-54H,11,13-17,19-26,30,32H2,1-2H3,(H,56,62);3-10,12,16,23-25,27,35,37,51-52H,11,13-15,17-22,26,28-30H2,1-2H3,(H,54,60)
• InChIKey: WMMYUVPRRVRNOT-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 367.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.13
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (CID 158839024) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)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-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The InChIKey is WMMYUVPRRVRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClN10O6S.C48H53ClN10O6S/c1-50(2)17-11-35(42(30-50)33-3-5-36(51)6-4-33)32-57-21-23-59(24-22-57)39-7-9-41(45(28-39)60-46-27-34-12-18-52-48(34)55-44(46)31-53-60)49(62)56-68(65,66)40-8-10-43(47(29-40)61(63)64)54-37-13-19-58(20-14-37)38-15-25-67-26-16-38;1-48(2)15-11-33(40(26-48)31-3-5-34(49)6-4-31)28-55-19-21-57(22-20-55)36-7-9-39(43(24-36)58-44-23-32-12-16-50-46(32)53-42(44)27-51-58)47(60)54-66(63,64)38-8-10-41(45(25-38)59(61)62)52-35-13-17-56(18-14-35)37-29-65-30-37/h3-10,12,18,27-29,31,37-38,53-54H,11,13-17,19-26,30,32H2,1-2H3,(H,56,62);3-10,12,16,23-25,27,35,37,51-52H,11,13-15,17-22,26,28-30H2,1-2H3,(H,54,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide has a molecular weight of 1895.13 g/mol, XLogP of 16.07, 24 rotatable bonds, 6 hydrogen bond donors, and 26 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-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is sourced from PubChem (CID 158839024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).