4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C47H54ClN9O8S2 — CID 156717935

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 156717935) has the molecular formula C47H54ClN9O8S2 and a molecular weight of 972.59 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 156717935
• Molecular Formula: C47H54ClN9O8S2
• Molecular Weight: 972.59 g/mol
• Exact Mass: 971.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4CCNS(=O)(=O)c5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H54ClN9O8S2/c1-47(2)15-11-34(39(28-47)32-3-5-35(48)6-4-32)30-54-19-21-55(22-20-54)36-7-9-38(41(26-36)56-18-17-51-67(63,64)46-43(56)25-33-12-16-49-44(33)52-46)45(58)53-66(61,62)37-8-10-40(42(27-37)57(59)60)50-29-31-13-23-65-24-14-31/h3-10,12,16,25-27,31,50-51H,11,13-15,17-24,28-30H2,1-2H3,(H,49,52)(H,53,58)
• InChIKey: LZVCZFKFXIXLFO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 212.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 156717935) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4CCNS(=O)(=O)c5nc6[nH]ccc6cc54)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]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is LZVCZFKFXIXLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN9O8S2/c1-47(2)15-11-34(39(28-47)32-3-5-35(48)6-4-32)30-54-19-21-55(22-20-54)36-7-9-38(41(26-36)56-18-17-51-67(63,64)46-43(56)25-33-12-16-49-44(33)52-46)45(58)53-66(61,62)37-8-10-40(42(27-37)57(59)60)50-29-31-13-23-65-24-14-31/h3-10,12,16,25-27,31,50-51H,11,13-15,17-24,28-30H2,1-2H3,(H,49,52)(H,53,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 972.59 g/mol, XLogP of 7.30, 12 rotatable bonds, 4 hydrogen bond donors, and 13 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-(14,14-dioxo-14λ6-thia-2,4,10,13-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 156717935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).