2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane

C20H26ClN5O3SSi — CID 67505486

IUPAC2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC1c2cnn(COCC[Si](C)(C)C)c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O3SSi/c1-15-18-13-23-25(14-29-11-12-31(2,3)4)19(18)24-10-9-22-20(24)26(15)30(27,28)17-7-5-16(21)6-8-17/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyKUTVBCHPPVVZIK-UHFFFAOYSA-N
MW480.07 g/mol
LogP4.30
Rot. Bonds7

About 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane

2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 67505486) has the molecular formula C20H26ClN5O3SSi and a molecular weight of 480.07 g/mol. Its IUPAC name is 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID67505486
Molecular FormulaC20H26ClN5O3SSi
Molecular Weight480.07 g/mol
Exact Mass479.12
IUPAC Name2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC1c2cnn(COCC[Si](C)(C)C)c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O3SSi/c1-15-18-13-23-25(14-29-11-12-31(2,3)4)19(18)24-10-9-22-20(24)26(15)30(27,28)17-7-5-16(21)6-8-17/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyKUTVBCHPPVVZIK-UHFFFAOYSA-N
XLogP4.30
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.07
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane (CID 67505486) is 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane is CC1c2cnn(COCC[Si](C)(C)C)c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KUTVBCHPPVVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3SSi/c1-15-18-13-23-25(14-29-11-12-31(2,3)4)19(18)24-10-9-22-20(24)26(15)30(27,28)17-7-5-16(21)6-8-17/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 480.07 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 67505486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).