methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate

C27H22FNO4S — CID 162401610

IUPACmethyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3c(F)cccc3C=C21
InChIInChI=1S/C27H22FNO4S/c1-18-11-13-22(14-12-18)34(31,32)29-17-20-16-27(26(30)33-2,21-8-4-3-5-9-21)23(20)15-19-7-6-10-24(28)25(19)29/h3-15,17H,16H2,1-2H3
InChIKeyCBKDDHCZQDRNMQ-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.13
Rot. Bonds4

About methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate

methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate (PubChem CID 162401610) has the molecular formula C27H22FNO4S and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
PubChem CID162401610
Molecular FormulaC27H22FNO4S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Namemethyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3c(F)cccc3C=C21
InChIInChI=1S/C27H22FNO4S/c1-18-11-13-22(14-12-18)34(31,32)29-17-20-16-27(26(30)33-2,21-8-4-3-5-9-21)23(20)15-19-7-6-10-24(28)25(19)29/h3-15,17H,16H2,1-2H3
InChIKeyCBKDDHCZQDRNMQ-UHFFFAOYSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The IUPAC name of methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate (CID 162401610) is methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate.
What is the SMILES notation for methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The canonical SMILES for methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate is COC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3c(F)cccc3C=C21.
What is the InChIKey of methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The InChIKey is CBKDDHCZQDRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S/c1-18-11-13-22(14-12-18)34(31,32)29-17-20-16-27(26(30)33-2,21-8-4-3-5-9-21)23(20)15-19-7-6-10-24(28)25(19)29/h3-15,17H,16H2,1-2H3.
What are the key properties of methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-fluoro-8-(4-methylphenyl)sulfonyl-4-phenyl-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 162401610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).