6-[4-(methoxymethyl)phenyl]-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

C22H25N5O3S — CID 11690715

IUPAC6-[4-(methoxymethyl)phenyl]-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
SMILESCOCc1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-15-16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(28,29)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H2,23,24,26,27)
InChIKeyOFULVGMLSJURBG-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.52
Rot. Bonds3

About 6-[4-(methoxymethyl)phenyl]-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

6-[4-(methoxymethyl)phenyl]-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 (PubChem CID 11690715) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-[4-(methoxymethyl)phenyl]-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.

Molecular Properties

Compound Name6-[4-(methoxymethyl)phenyl]-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
PubChem CID11690715
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name6-[4-(methoxymethyl)phenyl]-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
SMILESCOCc1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-15-16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(28,29)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H2,23,24,26,27)
InChIKeyOFULVGMLSJURBG-UHFFFAOYSA-N
XLogP3.52
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[4-(methoxymethyl)phenyl]-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 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
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
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
1-(2,4-dimethylphenyl)-3-[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]propan-1-one
CID 58677956
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-(4-ethoxyphenyl)-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
CID 11992338
13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-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 58751984
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)-2-fluorophenyl]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 59663707
1-[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]-3-(3-methoxyphenyl)urea
CID 58751966
1-(4-chlorophenyl)-3-[[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]urea
CID 58752058
1-[[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]-3-[3-(trifluoromethyl)phenyl]urea
CID 58751985

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methoxymethyl)phenyl]-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?
The IUPAC name of 6-[4-(methoxymethyl)phenyl]-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 11690715) is 6-[4-(methoxymethyl)phenyl]-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.
What is the SMILES notation for 6-[4-(methoxymethyl)phenyl]-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?
The canonical SMILES for 6-[4-(methoxymethyl)phenyl]-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 is COCc1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1.
What is the InChIKey of 6-[4-(methoxymethyl)phenyl]-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?
The InChIKey is OFULVGMLSJURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-15-16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(28,29)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-[4-(methoxymethyl)phenyl]-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?
6-[4-(methoxymethyl)phenyl]-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 has a molecular weight of 439.54 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methoxymethyl)phenyl]-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 is sourced from PubChem (CID 11690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).