4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile

C44H29N3O2S2 — CID 175633579

About 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile

4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175633579) has the molecular formula C44H29N3O2S2 and a molecular weight of 695.87 g/mol. Its IUPAC name is 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile
• PubChem CID: 175633579
• Molecular Formula: C44H29N3O2S2
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.17
• IUPAC Name: 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile
• SMILES: CC12Cc3c(n(-c4ccc(S(=O)(=O)c5ccc(C#N)cc5)cc4)c4cc5c6ccccc6n(-c6ccccc6)c5cc34)C=C1c1ccccc1S2
• InChI: InChI=1S/C44H29N3O2S2/c1-44-26-37-36-24-40-35(33-11-5-7-13-39(33)46(40)29-9-3-2-4-10-29)23-41(36)47(42(37)25-38(44)34-12-6-8-14-43(34)50-44)30-17-21-32(22-18-30)51(48,49)31-19-15-28(27-45)16-20-31/h2-25H,26H2,1H3
• InChIKey: DRSQDAQKLSEWQC-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile (CID 175633579) is 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile is CC12Cc3c(n(-c4ccc(S(=O)(=O)c5ccc(C#N)cc5)cc4)c4cc5c6ccccc6n(-c6ccccc6)c5cc34)C=C1c1ccccc1S2.

What is the InChIKey of 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile?

The InChIKey is DRSQDAQKLSEWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O2S2/c1-44-26-37-36-24-40-35(33-11-5-7-13-39(33)46(40)29-9-3-2-4-10-29)23-41(36)47(42(37)25-38(44)34-12-6-8-14-43(34)50-44)30-17-21-32(22-18-30)51(48,49)31-19-15-28(27-45)16-20-31/h2-25H,26H2,1H3.

What are the key properties of 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile?

4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 695.87 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methyl-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),6,8,10,12,17,19,21,23,26-undecaen-15-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175633579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).