4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile

C30H17N3O2S — CID 171844665

IUPAC4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5ccccc53)C=C3N=c5ccccc5=C34)cc2)cc1
InChIInChI=1S/C30H17N3O2S/c31-18-19-9-13-21(14-10-19)36(34,35)22-15-11-20(12-16-22)33-28-8-4-2-5-23(28)25-17-27-29(30(25)33)24-6-1-3-7-26(24)32-27/h1-17H
InChIKeyDNVMFFQEHCMBCJ-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.52
Rot. Bonds3

About 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile

4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile (PubChem CID 171844665) has the molecular formula C30H17N3O2S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile
PubChem CID171844665
Molecular FormulaC30H17N3O2S
Molecular Weight483.55 g/mol
Exact Mass483.10
IUPAC Name4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5ccccc53)C=C3N=c5ccccc5=C34)cc2)cc1
InChIInChI=1S/C30H17N3O2S/c31-18-19-9-13-21(14-10-19)36(34,35)22-15-11-20(12-16-22)33-28-8-4-2-5-23(28)25-17-27-29(30(25)33)24-6-1-3-7-26(24)32-27/h1-17H
InChIKeyDNVMFFQEHCMBCJ-UHFFFAOYSA-N
XLogP4.52
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile with MolForge

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Related Compounds

4-[4-(20-phenyl-2,10,12,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]sulfonylbenzonitrile
CID 175631557
4-[4-(12,18-diphenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844858
4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile
CID 175632510
4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile
CID 171845142
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
4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile
CID 171844618
4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
CID 171845016
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
CID 175631286
4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 171844906
4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 175631748
5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 171844606

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile (CID 171844665) is 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5ccccc53)C=C3N=c5ccccc5=C34)cc2)cc1.
What is the InChIKey of 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is DNVMFFQEHCMBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3O2S/c31-18-19-9-13-21(14-10-19)36(34,35)22-15-11-20(12-16-22)33-28-8-4-2-5-23(28)25-17-27-29(30(25)33)24-6-1-3-7-26(24)32-27/h1-17H.
What are the key properties of 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile?
4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 483.55 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,8,10,13,15,17-nonaen-19-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171844665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).