12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H23N3O4S — CID 156609976

IUPAC12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C23H23N3O4S/c1-29-17-9-11-21(30-2)22(13-17)31(27,28)26-16-8-10-20(26)18-14-24-23(25-19(18)12-16)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,20H,8,10,12H2,1-2H3
InChIKeyIGSRBTONTFWQRC-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.61
Rot. Bonds5

About 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 156609976) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID156609976
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C23H23N3O4S/c1-29-17-9-11-21(30-2)22(13-17)31(27,28)26-16-8-10-20(26)18-14-24-23(25-19(18)12-16)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,20H,8,10,12H2,1-2H3
InChIKeyIGSRBTONTFWQRC-UHFFFAOYSA-N
XLogP3.61
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-N-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54585917
6-(2,5-difluorophenyl)sulfonyl-2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147301
6-(2,5-Dimethoxybenzenesulfonyl)-2-(4-fluorophenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53147370
N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162667090
CID 134788161
CID 134788161
CID 134790948
CID 134790948
US11912668, Example 140
CID 164934677
6-ethylsulfonyl-2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147279
2-(4-Chlorophenyl)-6-(2,5-dimethoxybenzenesulfonyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53147327
6-(2,5-Dimethoxybenzenesulfonyl)-2-phenyl-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53147423
(1R,9S)-12-(4-methoxyphenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110196583
Rel-(5R,8S)-10-[(2,5-dimethoxyphenyl)sulfonyl]-2-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidine
CID 110196623

Frequently Asked Questions

What is the IUPAC name of 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 156609976) is 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1.
What is the InChIKey of 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is IGSRBTONTFWQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-17-9-11-21(30-2)22(13-17)31(27,28)26-16-8-10-20(26)18-14-24-23(25-19(18)12-16)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,20H,8,10,12H2,1-2H3.
What are the key properties of 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 437.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 156609976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).