(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C22H26N4O4S — CID 46953644

IUPAC(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C22H26N4O4S/c1-2-31(28,29)20-6-4-3-5-16(20)21(27)26-15-7-8-19(26)17-14-23-22(24-18(17)13-15)25-9-11-30-12-10-25/h3-6,14-15,19H,2,7-13H2,1H3
InChIKeyMFUHNIQMBPEXLX-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.01
Rot. Bonds4

About (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 46953644) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID46953644
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C22H26N4O4S/c1-2-31(28,29)20-6-4-3-5-16(20)21(27)26-15-7-8-19(26)17-14-23-22(24-18(17)13-15)25-9-11-30-12-10-25/h3-6,14-15,19H,2,7-13H2,1H3
InChIKeyMFUHNIQMBPEXLX-UHFFFAOYSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone with MolForge

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 98136623
(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1,3-thiazol-4-yl)methanone
CID 46961279
1-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-3-pyrazol-1-ylpropan-1-one
CID 110212965
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727
2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 51587320
4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212961
4-[12-[3-(furan-2-yl)prop-2-enyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 171147676
4-[(1R,9S)-12-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 92589615
4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212972
4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 98058756
4-[12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212941
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 46953644) is (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is CCS(=O)(=O)c1ccccc1C(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2.
What is the InChIKey of (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is MFUHNIQMBPEXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-2-31(28,29)20-6-4-3-5-16(20)21(27)26-15-7-8-19(26)17-14-23-22(24-18(17)13-15)25-9-11-30-12-10-25/h3-6,14-15,19H,2,7-13H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 442.54 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 46953644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).