3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile

C28H29N3O3S — CID 54666792

IUPAC3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@H]34)cc2)c1
InChIInChI=1S/C28H29N3O3S/c29-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-30(15-4-5-16-31(26)27(28)20-32)35(33,34)25-9-2-1-3-10-25/h1-3,6-14,17,26-28,32H,4-5,15-16,19-20H2/t26-,27-,28-/m1/s1
InChIKeyZESGFLNBDDUAFQ-JCYYIGJDSA-N
MW487.63 g/mol
LogP3.84
Rot. Bonds5

About 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile

3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile (PubChem CID 54666792) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
PubChem CID54666792
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@H]34)cc2)c1
InChIInChI=1S/C28H29N3O3S/c29-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-30(15-4-5-16-31(26)27(28)20-32)35(33,34)25-9-2-1-3-10-25/h1-3,6-14,17,26-28,32H,4-5,15-16,19-20H2/t26-,27-,28-/m1/s1
InChIKeyZESGFLNBDDUAFQ-JCYYIGJDSA-N
XLogP3.84
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669027
(8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669028
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
(2R)-4-[4-[(8R,9S,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668318
(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668307

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile (CID 54666792) is 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@H]34)cc2)c1.
What is the InChIKey of 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The InChIKey is ZESGFLNBDDUAFQ-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H29N3O3S/c29-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-30(15-4-5-16-31(26)27(28)20-32)35(33,34)25-9-2-1-3-10-25/h1-3,6-14,17,26-28,32H,4-5,15-16,19-20H2/t26-,27-,28-/m1/s1.
What are the key properties of 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile has a molecular weight of 487.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 54666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).