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]methyl]benzenesulfonamide

C27H26Cl2N6O3S2 — CID 58752010

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]methyl]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2
InChIInChI=1S/C27H26Cl2N6O3S2/c28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35)
InChIKeyIGTQHSAIEJZULE-UHFFFAOYSA-N
MW617.58 g/mol
LogP6.28
Rot. Bonds5

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]methyl]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]methyl]benzenesulfonamide (PubChem CID 58752010) has the molecular formula C27H26Cl2N6O3S2 and a molecular weight of 617.58 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]methyl]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]methyl]benzenesulfonamide
PubChem CID58752010
Molecular FormulaC27H26Cl2N6O3S2
Molecular Weight617.58 g/mol
Exact Mass616.09
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]methyl]benzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2
InChIInChI=1S/C27H26Cl2N6O3S2/c28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35)
InChIKeyIGTQHSAIEJZULE-UHFFFAOYSA-N
XLogP6.28
TPSA136.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 56.28
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]methyl]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]methyl]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]methyl]benzenesulfonamide (CID 58752010) 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]methyl]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]methyl]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]methyl]benzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=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]methyl]benzenesulfonamide?
The InChIKey is IGTQHSAIEJZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O3S2/c28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35).
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]methyl]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]methyl]benzenesulfonamide has a molecular weight of 617.58 g/mol, XLogP of 6.28, 5 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]methyl]benzenesulfonamide is sourced from PubChem (CID 58752010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).