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-fluoro-4-(trifluoromethyl)benzenesulfonamide

C22H22F4N6O4S2 — CID 71033907

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-fluoro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2F)Nc2cccc1c2
InChIInChI=1S/C22H22F4N6O4S2/c23-18-11-15(22(24,25)26)5-6-19(18)38(35,36)30-10-7-14-13-28-21-31-16-3-1-4-17(12-16)37(33,34)29-9-2-8-27-20(14)32-21/h1,3-6,11-13,29-30H,2,7-10H2,(H2,27,28,31,32)
InChIKeyWUCVHDKIGARUGX-UHFFFAOYSA-N
MW574.58 g/mol
LogP2.99
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-fluoro-4-(trifluoromethyl)benzenesulfonamide

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-fluoro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71033907) has the molecular formula C22H22F4N6O4S2 and a molecular weight of 574.58 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-fluoro-4-(trifluoromethyl)benzenesulfonamide.

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-fluoro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71033907
Molecular FormulaC22H22F4N6O4S2
Molecular Weight574.58 g/mol
Exact Mass574.11
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-fluoro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2F)Nc2cccc1c2
InChIInChI=1S/C22H22F4N6O4S2/c23-18-11-15(22(24,25)26)5-6-19(18)38(35,36)30-10-7-14-13-28-21-31-16-3-1-4-17(12-16)37(33,34)29-9-2-8-27-20(14)32-21/h1,3-6,11-13,29-30H,2,7-10H2,(H2,27,28,31,32)
InChIKeyWUCVHDKIGARUGX-UHFFFAOYSA-N
XLogP2.99
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 52.99
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-fluoro-4-(trifluoromethyl)benzenesulfonamide 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-fluoro-4-(trifluoromethyl)benzenesulfonamide?
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-fluoro-4-(trifluoromethyl)benzenesulfonamide (CID 71033907) 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-fluoro-4-(trifluoromethyl)benzenesulfonamide.
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-fluoro-4-(trifluoromethyl)benzenesulfonamide?
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-fluoro-4-(trifluoromethyl)benzenesulfonamide is O=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2F)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-fluoro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WUCVHDKIGARUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O4S2/c23-18-11-15(22(24,25)26)5-6-19(18)38(35,36)30-10-7-14-13-28-21-31-16-3-1-4-17(12-16)37(33,34)29-9-2-8-27-20(14)32-21/h1,3-6,11-13,29-30H,2,7-10H2,(H2,27,28,31,32).
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-fluoro-4-(trifluoromethyl)benzenesulfonamide?
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-fluoro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 574.58 g/mol, XLogP of 2.99, 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-fluoro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).