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

C18H21N3O4S — CID 156610032

IUPAC12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(C)nc2C3)c1
InChIInChI=1S/C18H21N3O4S/c1-11-19-10-14-15(20-11)8-12-4-6-16(14)21(12)26(22,23)18-9-13(24-2)5-7-17(18)25-3/h5,7,9-10,12,16H,4,6,8H2,1-3H3
InChIKeyRCWUOXBEQIVCLH-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.25
Rot. Bonds4

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

12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 156610032) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID156610032
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(C)nc2C3)c1
InChIInChI=1S/C18H21N3O4S/c1-11-19-10-14-15(20-11)8-12-4-6-16(14)21(12)26(22,23)18-9-13(24-2)5-7-17(18)25-3/h5,7,9-10,12,16H,4,6,8H2,1-3H3
InChIKeyRCWUOXBEQIVCLH-UHFFFAOYSA-N
XLogP2.25
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609976
12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609963
13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610509
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
(1R,9S)-N-(4-methoxy-2-methylphenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196663
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95801824
12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220991
(1S,9S)-12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071068
6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893906
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610220
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107

Frequently Asked Questions

What is the IUPAC name of 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 156610032) is 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-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-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc(OC)c(S(=O)(=O)N2C3CCC2c2cnc(C)nc2C3)c1.
What is the InChIKey of 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is RCWUOXBEQIVCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-19-10-14-15(20-11)8-12-4-6-16(14)21(12)26(22,23)18-9-13(24-2)5-7-17(18)25-3/h5,7,9-10,12,16H,4,6,8H2,1-3H3.
What are the key properties of 12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 375.45 g/mol, XLogP of 2.25, 4 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-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 156610032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).