(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H21ClN2O4S — CID 154822080

IUPAC(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cccc(Cl)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C17H21ClN2O4S/c1-11(2)14-10-24-17-6-7-19(15(17)9-16(21)20(14)17)25(22,23)13-5-3-4-12(18)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyIDZONUNFRAQWOW-UXLLHSPISA-N
MW384.89 g/mol
LogP2.09
Rot. Bonds3

About (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822080) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822080
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cccc(Cl)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C17H21ClN2O4S/c1-11(2)14-10-24-17-6-7-19(15(17)9-16(21)20(14)17)25(22,23)13-5-3-4-12(18)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyIDZONUNFRAQWOW-UXLLHSPISA-N
XLogP2.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822080) is (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cccc(Cl)c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is IDZONUNFRAQWOW-UXLLHSPISA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-11(2)14-10-24-17-6-7-19(15(17)9-16(21)20(14)17)25(22,23)13-5-3-4-12(18)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+,17-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 384.89 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).