(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N2O3S — CID 171363361

IUPAC(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C21H24N2O3S/c24-21-7-3-6-20-18-10-15(13-23(20)21)12-22(14-18)27(25,26)19-9-8-16-4-1-2-5-17(16)11-19/h3,6-9,11,15,18H,1-2,4-5,10,12-14H2/t15-,18+/m1/s1
InChIKeyLWRWZVXUVFSLBO-QAPCUYQASA-N
MW384.50 g/mol
LogP2.54
Rot. Bonds2

About (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171363361) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171363361
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C21H24N2O3S/c24-21-7-3-6-20-18-10-15(13-23(20)21)12-22(14-18)27(25,26)19-9-8-16-4-1-2-5-17(16)11-19/h3,6-9,11,15,18H,1-2,4-5,10,12-14H2/t15-,18+/m1/s1
InChIKeyLWRWZVXUVFSLBO-QAPCUYQASA-N
XLogP2.54
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163123091
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide
CID 98142167
2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 22550195
(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
CID 124769982
2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide
CID 171363350
3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 99977735
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide
CID 41049004
3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
CID 98142173
4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
CID 23798659
4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 40855893
4-tert-butyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 3734814

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171363361) is (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1.
What is the InChIKey of (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LWRWZVXUVFSLBO-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21-7-3-6-20-18-10-15(13-23(20)21)12-22(14-18)27(25,26)19-9-8-16-4-1-2-5-17(16)11-19/h3,6-9,11,15,18H,1-2,4-5,10,12-14H2/t15-,18+/m1/s1.
What are the key properties of (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.50 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171363361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).