2,3-dichloro-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]benzenesulfonamide

C26H24Cl2N6O3S2 — CID 11992245

IUPAC2,3-dichloro-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]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2
InChIInChI=1S/C26H24Cl2N6O3S2/c27-22-7-4-8-23(24(22)28)39(36,37)34-18-11-9-17(10-12-18)21-16-31-26-32-19-5-3-6-20(15-19)38(29,35)14-2-1-13-30-25(21)33-26/h3-12,15-16,29,34H,1-2,13-14H2,(H2,30,31,32,33)
InChIKeyDVWQTCFUZPGTJY-UHFFFAOYSA-N
MW603.56 g/mol
LogP6.61
Rot. Bonds4

About 2,3-dichloro-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]benzenesulfonamide

2,3-dichloro-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]benzenesulfonamide (PubChem CID 11992245) has the molecular formula C26H24Cl2N6O3S2 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2,3-dichloro-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]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-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]benzenesulfonamide
PubChem CID11992245
Molecular FormulaC26H24Cl2N6O3S2
Molecular Weight603.56 g/mol
Exact Mass602.07
IUPAC Name2,3-dichloro-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]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2
InChIInChI=1S/C26H24Cl2N6O3S2/c27-22-7-4-8-23(24(22)28)39(36,37)34-18-11-9-17(10-12-18)21-16-31-26-32-19-5-3-6-20(15-19)38(29,35)14-2-1-13-30-25(21)33-26/h3-12,15-16,29,34H,1-2,13-14H2,(H2,30,31,32,33)
InChIKeyDVWQTCFUZPGTJY-UHFFFAOYSA-N
XLogP6.61
TPSA136.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,3-dichloro-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]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-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]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-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]benzenesulfonamide (CID 11992245) is 2,3-dichloro-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]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-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]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-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]benzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2.
What is the InChIKey of 2,3-dichloro-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]benzenesulfonamide?
The InChIKey is DVWQTCFUZPGTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S2/c27-22-7-4-8-23(24(22)28)39(36,37)34-18-11-9-17(10-12-18)21-16-31-26-32-19-5-3-6-20(15-19)38(29,35)14-2-1-13-30-25(21)33-26/h3-12,15-16,29,34H,1-2,13-14H2,(H2,30,31,32,33).
What are the key properties of 2,3-dichloro-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]benzenesulfonamide?
2,3-dichloro-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]benzenesulfonamide has a molecular weight of 603.56 g/mol, XLogP of 6.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-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]benzenesulfonamide is sourced from PubChem (CID 11992245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).