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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

C27H32F3N7O5S2 — CID 71033984

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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)Nc2cccc1c2
InChIInChI=1S/C27H32F3N7O5S2/c28-27(29,30)24-16-23(6-5-20(24)18-37-11-13-42-14-12-37)44(40,41)34-10-7-19-17-32-26-35-21-3-1-4-22(15-21)43(38,39)33-9-2-8-31-25(19)36-26/h1,3-6,15-17,33-34H,2,7-14,18H2,(H2,31,32,35,36)
InChIKeyDASRPCVZKLYNBJ-UHFFFAOYSA-N
MW655.73 g/mol
LogP2.69
Rot. Bonds7

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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71033984) has the molecular formula C27H32F3N7O5S2 and a molecular weight of 655.73 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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71033984
Molecular FormulaC27H32F3N7O5S2
Molecular Weight655.73 g/mol
Exact Mass655.19
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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)Nc2cccc1c2
InChIInChI=1S/C27H32F3N7O5S2/c28-27(29,30)24-16-23(6-5-20(24)18-37-11-13-42-14-12-37)44(40,41)34-10-7-19-17-32-26-35-21-3-1-4-22(15-21)43(38,39)33-9-2-8-31-25(19)36-26/h1,3-6,15-17,33-34H,2,7-14,18H2,(H2,31,32,35,36)
InChIKeyDASRPCVZKLYNBJ-UHFFFAOYSA-N
XLogP2.69
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.73
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 71033984) 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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is O=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DASRPCVZKLYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O5S2/c28-27(29,30)24-16-23(6-5-20(24)18-37-11-13-42-14-12-37)44(40,41)34-10-7-19-17-32-26-35-21-3-1-4-22(15-21)43(38,39)33-9-2-8-31-25(19)36-26/h1,3-6,15-17,33-34H,2,7-14,18H2,(H2,31,32,35,36).
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]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 655.73 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71033984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).