6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C22H25N5O3S — CID 58677927

IUPAC6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCCCOc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-13-30-18-9-7-16(8-10-18)20-15-24-22-26-17-5-3-6-19(14-17)31(28,29)25-12-4-11-23-21(20)27-22/h3,5-10,14-15,25H,2,4,11-13H2,1H3,(H2,23,24,26,27)
InChIKeyJFVIYTGLVFNJAK-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.77
Rot. Bonds4

About 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 58677927) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID58677927
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCCCOc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-13-30-18-9-7-16(8-10-18)20-15-24-22-26-17-5-3-6-19(14-17)31(28,29)25-12-4-11-23-21(20)27-22/h3,5-10,14-15,25H,2,4,11-13H2,1H3,(H2,23,24,26,27)
InChIKeyJFVIYTGLVFNJAK-UHFFFAOYSA-N
XLogP3.77
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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Related Compounds

1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
CID 11655042
N-[4-(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)phenyl]-3-ethylbenzenesulfonamide
CID 58696152
6-(2,4-dimethoxyphenyl)-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11705167
6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CID 58677980
3-chloro-N-[4-(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)phenyl]benzenesulfonamide
CID 58696177
6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 158091756
ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene
CID 143307277
4-[(dimethylamino)methyl]-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]-3-(trifluoromethyl)benzenesulfonamide
CID 71033983
8-(4-propoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 81224011
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
CID 59020404
4,6-dichloro-2-(4-propoxyphenyl)pyrimidine
CID 63612097

Frequently Asked Questions

What is the IUPAC name of 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 58677927) is 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is CCCOc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.
What is the InChIKey of 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is JFVIYTGLVFNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-13-30-18-9-7-16(8-10-18)20-15-24-22-26-17-5-3-6-19(14-17)31(28,29)25-12-4-11-23-21(20)27-22/h3,5-10,14-15,25H,2,4,11-13H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 439.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 58677927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).