(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C25H28FN5O6S2 — CID 118267886

IUPAC(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2S(=O)(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O6S2/c1-37-17-18-15-29(16-20-14-27-28-31(20)39(35,36)21-8-3-2-4-9-21)25(32)24-12-6-11-23(18)30(24)38(33,34)22-10-5-7-19(26)13-22/h2-5,7-10,13-14,18,23-24H,6,11-12,15-17H2,1H3/t18-,23+,24?/m1/s1
InChIKeyPMVIDQMREMOYDS-FXHMIMKSSA-N
MW577.66 g/mol
LogP1.87
Rot. Bonds8

About (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118267886) has the molecular formula C25H28FN5O6S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118267886
Molecular FormulaC25H28FN5O6S2
Molecular Weight577.66 g/mol
Exact Mass577.15
IUPAC Name(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2S(=O)(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O6S2/c1-37-17-18-15-29(16-20-14-27-28-31(20)39(35,36)21-8-3-2-4-9-21)25(32)24-12-6-11-23(18)30(24)38(33,34)22-10-5-7-19(26)13-22/h2-5,7-10,13-14,18,23-24H,6,11-12,15-17H2,1H3/t18-,23+,24?/m1/s1
InChIKeyPMVIDQMREMOYDS-FXHMIMKSSA-N
XLogP1.87
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118267886) is (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COC[C@H]1CN(Cc2cnnn2S(=O)(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is PMVIDQMREMOYDS-FXHMIMKSSA-N. The full InChI is InChI=1S/C25H28FN5O6S2/c1-37-17-18-15-29(16-20-14-27-28-31(20)39(35,36)21-8-3-2-4-9-21)25(32)24-12-6-11-23(18)30(24)38(33,34)22-10-5-7-19(26)13-22/h2-5,7-10,13-14,18,23-24H,6,11-12,15-17H2,1H3/t18-,23+,24?/m1/s1.
What are the key properties of (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 577.66 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[[3-(benzenesulfonyl)triazol-4-yl]methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118267886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).