4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile

C35H21N3O2S2 — CID 171845140

About 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile

4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile (PubChem CID 171845140) has the molecular formula C35H21N3O2S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile
• PubChem CID: 171845140
• Molecular Formula: C35H21N3O2S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.11
• IUPAC Name: 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4sc5c6ccccc6n(-c6ccccc6)c5c43)cc2)cc1
• InChI: InChI=1S/C35H21N3O2S2/c36-22-23-14-18-26(19-15-23)42(39,40)27-20-16-25(17-21-27)38-31-13-7-5-11-29(31)35-33(38)32-34(41-35)28-10-4-6-12-30(28)37(32)24-8-2-1-3-9-24/h1-21H
• InChIKey: HSFXQQASILXZLK-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile (CID 171845140) is 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4sc5c6ccccc6n(-c6ccccc6)c5c43)cc2)cc1.

What is the InChIKey of 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile?

The InChIKey is HSFXQQASILXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O2S2/c36-22-23-14-18-26(19-15-23)42(39,40)27-20-16-25(17-21-27)38-31-13-7-5-11-29(31)35-33(38)32-34(41-35)28-10-4-6-12-30(28)37(32)24-8-2-1-3-9-24/h1-21H.

What are the key properties of 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile?

4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 579.71 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171845140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).