3-chloro-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]benzenesulfonamide

C27H27ClN6O3S2 — CID 58752051

IUPAC3-chloro-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]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H27ClN6O3S2/c28-21-5-3-8-24(15-21)39(36,37)32-17-19-9-11-20(12-10-19)25-18-31-27-33-22-6-4-7-23(16-22)38(29,35)14-2-1-13-30-26(25)34-27/h3-12,15-16,18,29,32H,1-2,13-14,17H2,(H2,30,31,33,34)
InChIKeyLZQFZBFUCOYWRD-UHFFFAOYSA-N
MW583.14 g/mol
LogP5.63
Rot. Bonds5

About 3-chloro-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]benzenesulfonamide

3-chloro-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]benzenesulfonamide (PubChem CID 58752051) has the molecular formula C27H27ClN6O3S2 and a molecular weight of 583.14 g/mol. Its IUPAC name is 3-chloro-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]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-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]benzenesulfonamide
PubChem CID58752051
Molecular FormulaC27H27ClN6O3S2
Molecular Weight583.14 g/mol
Exact Mass582.13
IUPAC Name3-chloro-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]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H27ClN6O3S2/c28-21-5-3-8-24(15-21)39(36,37)32-17-19-9-11-20(12-10-19)25-18-31-27-33-22-6-4-7-23(16-22)38(29,35)14-2-1-13-30-26(25)34-27/h3-12,15-16,18,29,32H,1-2,13-14,17H2,(H2,30,31,33,34)
InChIKeyLZQFZBFUCOYWRD-UHFFFAOYSA-N
XLogP5.63
TPSA136.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.14
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-chloro-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]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-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]benzenesulfonamide?
The IUPAC name of 3-chloro-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]benzenesulfonamide (CID 58752051) is 3-chloro-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]benzenesulfonamide.
What is the SMILES notation for 3-chloro-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]benzenesulfonamide?
The canonical SMILES for 3-chloro-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]benzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2.
What is the InChIKey of 3-chloro-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]benzenesulfonamide?
The InChIKey is LZQFZBFUCOYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S2/c28-21-5-3-8-24(15-21)39(36,37)32-17-19-9-11-20(12-10-19)25-18-31-27-33-22-6-4-7-23(16-22)38(29,35)14-2-1-13-30-26(25)34-27/h3-12,15-16,18,29,32H,1-2,13-14,17H2,(H2,30,31,33,34).
What are the key properties of 3-chloro-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]benzenesulfonamide?
3-chloro-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]benzenesulfonamide has a molecular weight of 583.14 g/mol, XLogP of 5.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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]benzenesulfonamide is sourced from PubChem (CID 58752051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).