(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

C21H20N2O3S — CID 165367602

IUPAC(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
SMILESO=c1cccc2n1[C@H]1C[C@H](C2)CN(S(=O)(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C21H20N2O3S/c24-21-10-4-7-17-11-15-12-18(23(17)21)14-22(13-15)27(25,26)20-9-3-6-16-5-1-2-8-19(16)20/h1-10,15,18H,11-14H2/t15-,18-/m0/s1
InChIKeyQCRSZRIIQNHKNC-YJBOKZPZSA-N
MW380.47 g/mol
LogP2.81
Rot. Bonds2

About (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one (PubChem CID 165367602) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one.

Molecular Properties

Compound Name(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
PubChem CID165367602
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
SMILESO=c1cccc2n1[C@H]1C[C@H](C2)CN(S(=O)(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C21H20N2O3S/c24-21-10-4-7-17-11-15-12-18(23(17)21)14-22(13-15)27(25,26)20-9-3-6-16-5-1-2-8-19(16)20/h1-10,15,18H,11-14H2/t15-,18-/m0/s1
InChIKeyQCRSZRIIQNHKNC-YJBOKZPZSA-N
XLogP2.81
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The IUPAC name of (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one (CID 165367602) is (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one.
What is the SMILES notation for (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The canonical SMILES for (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one is O=c1cccc2n1[C@H]1C[C@H](C2)CN(S(=O)(=O)c2cccc3ccccc23)C1.
What is the InChIKey of (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The InChIKey is QCRSZRIIQNHKNC-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-21-10-4-7-17-11-15-12-18(23(17)21)14-22(13-15)27(25,26)20-9-3-6-16-5-1-2-8-19(16)20/h1-10,15,18H,11-14H2/t15-,18-/m0/s1.
What are the key properties of (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
(1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one has a molecular weight of 380.47 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-naphthalen-1-ylsulfonyl-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one is sourced from PubChem (CID 165367602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).