N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide

C26H27N7O3S2 — CID 58752069

IUPACN-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccnc3)cc2)Nc2cccc1c2
InChIInChI=1S/C26H27N7O3S2/c27-37(34)14-2-1-13-29-25-24(18-30-26(33-25)32-21-5-3-6-22(37)15-21)20-10-8-19(9-11-20)16-31-38(35,36)23-7-4-12-28-17-23/h3-12,15,17-18,27,31H,1-2,13-14,16H2,(H2,29,30,32,33)
InChIKeyWEADFFIGCKJHSA-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.37
Rot. Bonds5

About N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide

N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 58752069) has the molecular formula C26H27N7O3S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID58752069
Molecular FormulaC26H27N7O3S2
Molecular Weight549.68 g/mol
Exact Mass549.16
IUPAC NameN-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccnc3)cc2)Nc2cccc1c2
InChIInChI=1S/C26H27N7O3S2/c27-37(34)14-2-1-13-29-25-24(18-30-26(33-25)32-21-5-3-6-22(37)15-21)20-10-8-19(9-11-20)16-31-38(35,36)23-7-4-12-28-17-23/h3-12,15,17-18,27,31H,1-2,13-14,16H2,(H2,29,30,32,33)
InChIKeyWEADFFIGCKJHSA-UHFFFAOYSA-N
XLogP4.37
TPSA149.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide (CID 58752069) is N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccnc3)cc2)Nc2cccc1c2.
What is the InChIKey of N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is WEADFFIGCKJHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S2/c27-37(34)14-2-1-13-29-25-24(18-30-26(33-25)32-21-5-3-6-22(37)15-21)20-10-8-19(9-11-20)16-31-38(35,36)23-7-4-12-28-17-23/h3-12,15,17-18,27,31H,1-2,13-14,16H2,(H2,29,30,32,33).
What are the key properties of N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?
N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 549.68 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 58752069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).