N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide

C21H18N4O2S — CID 46224876

IUPACN-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C21H18N4O2S/c1-28(26,27)25-14-8-6-13(7-9-14)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20/h2-12,20,24-25H,1H3,(H,22,23)
InChIKeyYBGNBXBXNCHMCA-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.12
Rot. Bonds3

About N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide

N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide (PubChem CID 46224876) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide
PubChem CID46224876
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C21H18N4O2S/c1-28(26,27)25-14-8-6-13(7-9-14)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20/h2-12,20,24-25H,1H3,(H,22,23)
InChIKeyYBGNBXBXNCHMCA-UHFFFAOYSA-N
XLogP4.12
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide (CID 46224876) is N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.
What is the InChIKey of N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide?
The InChIKey is YBGNBXBXNCHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-28(26,27)25-14-8-6-13(7-9-14)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20/h2-12,20,24-25H,1H3,(H,22,23).
What are the key properties of N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide?
N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 46224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).