N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide

C19H23NO5S — CID 134601765

IUPACN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1
InChIInChI=1S/C19H23NO5S/c1-12-3-5-13(6-4-12)11-26(23,24)20-18(2)9-14-7-8-16-19(14,22)15(10-18)17(21)25-16/h3-6,10,14,16,20,22H,7-9,11H2,1-2H3/t14?,16-,18-,19+/m1/s1
InChIKeyVMBWYVUTIUVHQJ-DCBIUVGBSA-N
MW377.46 g/mol
LogP1.57
Rot. Bonds4

About N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide

N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide (PubChem CID 134601765) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide
PubChem CID134601765
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1
InChIInChI=1S/C19H23NO5S/c1-12-3-5-13(6-4-12)11-26(23,24)20-18(2)9-14-7-8-16-19(14,22)15(10-18)17(21)25-16/h3-6,10,14,16,20,22H,7-9,11H2,1-2H3/t14?,16-,18-,19+/m1/s1
InChIKeyVMBWYVUTIUVHQJ-DCBIUVGBSA-N
XLogP1.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide with MolForge

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Related Compounds

4-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601773
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134601775
3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
CID 134601786
2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601804
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142370499
N-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 156112208
(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
CID 134588216
4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601762
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-3-methylbenzenesulfonamide
CID 134601772
4-amino-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601774
4-chloro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601777
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
CID 134601778

Frequently Asked Questions

What is the IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide (CID 134601765) is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide is Cc1ccc(CS(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1.
What is the InChIKey of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is VMBWYVUTIUVHQJ-DCBIUVGBSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-12-3-5-13(6-4-12)11-26(23,24)20-18(2)9-14-7-8-16-19(14,22)15(10-18)17(21)25-16/h3-6,10,14,16,20,22H,7-9,11H2,1-2H3/t14?,16-,18-,19+/m1/s1.
What are the key properties of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide?
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 377.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 134601765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).