N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide

C21H22F2N6O4S2 — CID 71034002

IUPACN-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2cccc(F)c2F)Nc2cccc1c2
InChIInChI=1S/C21H22F2N6O4S2/c22-17-6-2-7-18(19(17)23)35(32,33)27-11-8-14-13-25-21-28-15-4-1-5-16(12-15)34(30,31)26-10-3-9-24-20(14)29-21/h1-2,4-7,12-13,26-27H,3,8-11H2,(H2,24,25,28,29)
InChIKeyIKGKWQWHNOOQHU-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.11
Rot. Bonds5

About N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide

N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide (PubChem CID 71034002) has the molecular formula C21H22F2N6O4S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide
PubChem CID71034002
Molecular FormulaC21H22F2N6O4S2
Molecular Weight524.58 g/mol
Exact Mass524.11
IUPAC NameN-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2cccc(F)c2F)Nc2cccc1c2
InChIInChI=1S/C21H22F2N6O4S2/c22-17-6-2-7-18(19(17)23)35(32,33)27-11-8-14-13-25-21-28-15-4-1-5-16(12-15)34(30,31)26-10-3-9-24-20(14)29-21/h1-2,4-7,12-13,26-27H,3,8-11H2,(H2,24,25,28,29)
InChIKeyIKGKWQWHNOOQHU-UHFFFAOYSA-N
XLogP2.11
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide (CID 71034002) is N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide is O=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2cccc(F)c2F)Nc2cccc1c2.
What is the InChIKey of N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide?
The InChIKey is IKGKWQWHNOOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O4S2/c22-17-6-2-7-18(19(17)23)35(32,33)27-11-8-14-13-25-21-28-15-4-1-5-16(12-15)34(30,31)26-10-3-9-24-20(14)29-21/h1-2,4-7,12-13,26-27H,3,8-11H2,(H2,24,25,28,29).
What are the key properties of N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide?
N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide has a molecular weight of 524.58 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 71034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).