4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide

C45H50ClN7O5S — CID 131975836

About 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide (PubChem CID 131975836) has the molecular formula C45H50ClN7O5S and a molecular weight of 836.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide
• PubChem CID: 131975836
• Molecular Formula: C45H50ClN7O5S
• Molecular Weight: 836.46 g/mol
• Exact Mass: 835.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide
• SMILES: CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2N=O)CC1
• InChI: InChI=1S/C45H50ClN7O5S/c1-51-22-19-34(20-23-51)48-41-17-15-36(29-42(41)49-55)59(56,57)50-45(54)39-16-14-35(28-44(39)58-43-9-5-8-40-38(43)18-21-47-40)53-26-24-52(25-27-53)30-32-6-3-2-4-7-37(32)31-10-12-33(46)13-11-31/h5,8-18,21,28-29,34,47-48H,2-4,6-7,19-20,22-27,30H2,1H3,(H,50,54)
• InChIKey: AAGSQRPUZMPRTG-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 139.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.46
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide (CID 131975836) is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide is CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2N=O)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide?

The InChIKey is AAGSQRPUZMPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN7O5S/c1-51-22-19-34(20-23-51)48-41-17-15-36(29-42(41)49-55)59(56,57)50-45(54)39-16-14-35(28-44(39)58-43-9-5-8-40-38(43)18-21-47-40)53-26-24-52(25-27-53)30-32-6-3-2-4-7-37(32)31-10-12-33(46)13-11-31/h5,8-18,21,28-29,34,47-48H,2-4,6-7,19-20,22-27,30H2,1H3,(H,50,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide has a molecular weight of 836.46 g/mol, XLogP of 9.18, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide is sourced from PubChem (CID 131975836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).