4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

C49H53ClFN9O6S — CID 130295930

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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 130295930) has the molecular formula C49H53ClFN9O6S and a molecular weight of 950.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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: 130295930
• Molecular Formula: C49H53ClFN9O6S
• Molecular Weight: 950.54 g/mol
• Exact Mass: 949.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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(OCC5(F)CCN(C6COC6)CC5)c(N=O)c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H53ClFN9O6S/c1-48(2)13-11-34(40(26-48)32-3-5-35(50)6-4-32)28-57-19-21-59(22-20-57)36-7-9-39(43(24-36)60-44-23-33-12-16-52-46(33)54-42(44)27-53-60)47(61)56-67(63,64)38-8-10-45(41(25-38)55-62)66-31-49(51)14-17-58(18-15-49)37-29-65-30-37/h3-10,12,16,23-25,27,37,53H,11,13-15,17-22,26,28-31H2,1-2H3,(H,56,61)
• InChIKey: FQTQQFLXEPKAMO-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 167.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.54
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
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-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (CID 130295930) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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(OCC5(F)CCN(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-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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 FQTQQFLXEPKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClFN9O6S/c1-48(2)13-11-34(40(26-48)32-3-5-35(50)6-4-32)28-57-19-21-59(22-20-57)36-7-9-39(43(24-36)60-44-23-33-12-16-52-46(33)54-42(44)27-53-60)47(61)56-67(63,64)38-8-10-45(41(25-38)55-62)66-31-49(51)14-17-58(18-15-49)37-29-65-30-37/h3-10,12,16,23-25,27,37,53H,11,13-15,17-22,26,28-31H2,1-2H3,(H,56,61).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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 950.54 g/mol, XLogP of 8.44, 13 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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrosophenyl]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 130295930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).