4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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

C48H53ClN10O5S — CID 130296078

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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-nitroso-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 130296078) has the molecular formula C48H53ClN10O5S and a molecular weight of 917.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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-nitroso-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: 130296078
• Molecular Formula: C48H53ClN10O5S
• Molecular Weight: 917.54 g/mol
• Exact Mass: 916.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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(C6COC6)CC5)c(N=O)c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H53ClN10O5S/c1-48(2)15-11-33(40(26-48)31-3-5-34(49)6-4-31)28-56-19-21-58(22-20-56)36-7-9-39(44(24-36)59-45-23-32-12-16-50-46(32)53-43(45)27-51-59)47(60)55-65(62,63)38-8-10-41(42(25-38)54-61)52-35-13-17-57(18-14-35)37-29-64-30-37/h3-10,12,16,23-25,27,35,37,51-52H,11,13-15,17-22,26,28-30H2,1-2H3,(H,55,60)
• InChIKey: GVGIRCHYCKTOQC-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 170.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.54
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-nitroso-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-nitroso-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 130296078) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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-nitroso-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-nitroso-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(C6COC6)CC5)c(N=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-nitroso-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 GVGIRCHYCKTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClN10O5S/c1-48(2)15-11-33(40(26-48)31-3-5-34(49)6-4-31)28-56-19-21-58(22-20-56)36-7-9-39(44(24-36)59-45-23-32-12-16-50-46(32)53-43(45)27-51-59)47(60)55-65(62,63)38-8-10-41(42(25-38)54-61)52-35-13-17-57(18-14-35)37-29-64-30-37/h3-10,12,16,23-25,27,35,37,51-52H,11,13-15,17-22,26,28-30H2,1-2H3,(H,55,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-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-nitroso-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 917.54 g/mol, XLogP of 8.13, 12 rotatable bonds, 3 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-[3-nitroso-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 130296078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).