4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C20H24N2O6S — CID 142370500

IUPAC4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.NS(=O)(=O)c1ccc(C2=NCCO2)cc1
InChIInChI=1S/C11H14O3.C9H10N2O3S/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9;10-15(12,13)8-3-1-7(2-4-8)9-11-5-6-14-9/h5-7,9,13H,2-4H2,1H3;1-4H,5-6H2,(H2,10,12,13)/t6?,7?,9-,11+;/m1./s1
InChIKeyTXHAZKASFZLPDY-DOPMIFNSSA-N
MW420.49 g/mol
LogP1.13
Rot. Bonds2

About 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 142370500) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID142370500
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.NS(=O)(=O)c1ccc(C2=NCCO2)cc1
InChIInChI=1S/C11H14O3.C9H10N2O3S/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9;10-15(12,13)8-3-1-7(2-4-8)9-11-5-6-14-9/h5-7,9,13H,2-4H2,1H3;1-4H,5-6H2,(H2,10,12,13)/t6?,7?,9-,11+;/m1./s1
InChIKeyTXHAZKASFZLPDY-DOPMIFNSSA-N
XLogP1.13
TPSA128.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 142370500) is 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is CC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.NS(=O)(=O)c1ccc(C2=NCCO2)cc1.
What is the InChIKey of 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is TXHAZKASFZLPDY-DOPMIFNSSA-N. The full InChI is InChI=1S/C11H14O3.C9H10N2O3S/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9;10-15(12,13)8-3-1-7(2-4-8)9-11-5-6-14-9/h5-7,9,13H,2-4H2,1H3;1-4H,5-6H2,(H2,10,12,13)/t6?,7?,9-,11+;/m1./s1.
What are the key properties of 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 420.49 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-oxazol-2-yl)benzenesulfonamide;(4R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 142370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).