[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone

C15H16FN5O3S — CID 139593465

IUPAC[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)/t11-,12+
InChIKeyMQFQQVWKRIYYPY-TXEJJXNPSA-N
MW365.39 g/mol
LogP0.62
Rot. Bonds3

About [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone

[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone (PubChem CID 139593465) has the molecular formula C15H16FN5O3S and a molecular weight of 365.39 g/mol. Its IUPAC name is [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
PubChem CID139593465
Molecular FormulaC15H16FN5O3S
Molecular Weight365.39 g/mol
Exact Mass365.10
IUPAC Name[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)/t11-,12+
InChIKeyMQFQQVWKRIYYPY-TXEJJXNPSA-N
XLogP0.62
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,6R,7S)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150567
methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate
CID 135150615
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150563
2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide
CID 146532315
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55790065
[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
CID 147799494
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone (CID 139593465) is [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is MQFQQVWKRIYYPY-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)/t11-,12+.
What are the key properties of [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone?
[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 365.39 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 139593465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).