(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C17H22N2O4S — CID 155498924

IUPAC(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCS(=O)(=O)c1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C17H22N2O4S/c1-24(21,22)14-5-3-13(4-6-14)12-18-9-7-17-15(18)11-16(20)19(17)8-2-10-23-17/h3-6,15H,2,7-12H2,1H3/t15-,17+/m1/s1
InChIKeyZOWIOGGZMUNCOG-WBVHZDCISA-N
MW350.44 g/mol
LogP1.01
Rot. Bonds3

About (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155498924) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155498924
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCS(=O)(=O)c1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C17H22N2O4S/c1-24(21,22)14-5-3-13(4-6-14)12-18-9-7-17-15(18)11-16(20)19(17)8-2-10-23-17/h3-6,15H,2,7-12H2,1H3/t15-,17+/m1/s1
InChIKeyZOWIOGGZMUNCOG-WBVHZDCISA-N
XLogP1.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155498924) is (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is CS(=O)(=O)c1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1.
What is the InChIKey of (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is ZOWIOGGZMUNCOG-WBVHZDCISA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24(21,22)14-5-3-13(4-6-14)12-18-9-7-17-15(18)11-16(20)19(17)8-2-10-23-17/h3-6,15H,2,7-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 350.44 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[(4-methylsulfonylphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155498924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).