4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide

C16H16N2O4S — CID 101113180

IUPAC4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C16H16N2O4S/c17-23(21,22)12-5-1-9(2-6-12)8-18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-6,10-11,13-14H,7-8H2,(H2,17,21,22)/t10-,11+,13-,14+
InChIKeyDUVYLVBGLUIKPX-WVKUQDAKSA-N
MW332.38 g/mol
LogP0.64
Rot. Bonds3

About 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide

4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide (PubChem CID 101113180) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide
PubChem CID101113180
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C16H16N2O4S/c17-23(21,22)12-5-1-9(2-6-12)8-18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-6,10-11,13-14H,7-8H2,(H2,17,21,22)/t10-,11+,13-,14+
InChIKeyDUVYLVBGLUIKPX-WVKUQDAKSA-N
XLogP0.64
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118013488
4-[2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118048541
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
(6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134952389
(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98125002
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzonitrile
CID 98155460

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide (CID 101113180) is 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide?
The InChIKey is DUVYLVBGLUIKPX-WVKUQDAKSA-N. The full InChI is InChI=1S/C16H16N2O4S/c17-23(21,22)12-5-1-9(2-6-12)8-18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-6,10-11,13-14H,7-8H2,(H2,17,21,22)/t10-,11+,13-,14+.
What are the key properties of 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide?
4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 101113180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).