4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

C45H48ClN9O8S2 — CID 130295938

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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 130295938) has the molecular formula C45H48ClN9O8S2 and a molecular weight of 942.52 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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: 130295938
• Molecular Formula: C45H48ClN9O8S2
• Molecular Weight: 942.52 g/mol
• Exact Mass: 941.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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(O[C@@H]5CCN(S(C)(=O)=O)C5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H48ClN9O8S2/c1-45(2)15-12-31(37(25-45)29-4-6-32(46)7-5-29)27-51-18-20-52(21-19-51)33-8-10-36(39(23-33)54-40-22-30-13-16-47-43(30)49-38(40)26-48-54)44(56)50-65(61,62)35-9-11-42(41(24-35)55(57)58)63-34-14-17-53(28-34)64(3,59)60/h4-11,13,16,22-24,26,34,48H,12,14-15,17-21,25,27-28H2,1-3H3,(H,50,56)/t34-/m1/s1
• InChIKey: QSKBHZXKXHOQMR-UUWRZZSWSA-N
• XLogP: 6.78
• TPSA: 205.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.52
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (CID 130295938) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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(O[C@@H]5CCN(S(C)(=O)=O)C5)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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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 QSKBHZXKXHOQMR-UUWRZZSWSA-N. The full InChI is InChI=1S/C45H48ClN9O8S2/c1-45(2)15-12-31(37(25-45)29-4-6-32(46)7-5-29)27-51-18-20-52(21-19-51)33-8-10-36(39(23-33)54-40-22-30-13-16-47-43(30)49-38(40)26-48-54)44(56)50-65(61,62)35-9-11-42(41(24-35)55(57)58)63-34-14-17-53(28-34)64(3,59)60/h4-11,13,16,22-24,26,34,48H,12,14-15,17-21,25,27-28H2,1-3H3,(H,50,56)/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-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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 942.52 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 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]-N-[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-3-nitrophenyl]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 130295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).