(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene

C23H25FN4O2S — CID 54672100

IUPAC(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(F)cc4)nnn3[C@H]3CCCCC[C@@H]32)cc1
InChIInChI=1S/C23H25FN4O2S/c1-16-7-13-19(14-8-16)31(29,30)27-15-22-23(17-9-11-18(24)12-10-17)25-26-28(22)21-6-4-2-3-5-20(21)27/h7-14,20-21H,2-6,15H2,1H3/t20-,21-/m0/s1
InChIKeyFNSYGSBJRGKKPO-SFTDATJTSA-N
MW440.54 g/mol
LogP4.47
Rot. Bonds3

About (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene

(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene (PubChem CID 54672100) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene
PubChem CID54672100
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(F)cc4)nnn3[C@H]3CCCCC[C@@H]32)cc1
InChIInChI=1S/C23H25FN4O2S/c1-16-7-13-19(14-8-16)31(29,30)27-15-22-23(17-9-11-18(24)12-10-17)25-26-28(22)21-6-4-2-3-5-20(21)27/h7-14,20-21H,2-6,15H2,1H3/t20-,21-/m0/s1
InChIKeyFNSYGSBJRGKKPO-SFTDATJTSA-N
XLogP4.47
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 54672015
ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole
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CID 95078895
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
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CID 8744138
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene?
The IUPAC name of (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene (CID 54672100) is (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene.
What is the SMILES notation for (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene?
The canonical SMILES for (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(F)cc4)nnn3[C@H]3CCCCC[C@@H]32)cc1.
What is the InChIKey of (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene?
The InChIKey is FNSYGSBJRGKKPO-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-16-7-13-19(14-8-16)31(29,30)27-15-22-23(17-9-11-18(24)12-10-17)25-26-28(22)21-6-4-2-3-5-20(21)27/h7-14,20-21H,2-6,15H2,1H3/t20-,21-/m0/s1.
What are the key properties of (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene?
(1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene has a molecular weight of 440.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-(4-fluorophenyl)-8-(4-methylphenyl)sulfonyl-2,3,4,8-tetrazatricyclo[7.5.0.02,6]tetradeca-3,5-diene is sourced from PubChem (CID 54672100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).