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

C17H19NO5S — CID 134601787

IUPACN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccccc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H19NO5S/c1-16(18-24(21,22)12-5-3-2-4-6-12)9-11-7-8-14-17(11,20)13(10-16)15(19)23-14/h2-6,10-11,14,18,20H,7-9H2,1H3/t11?,14-,16-,17+/m1/s1
InChIKeyZRTYVFZRDSHSAG-RTFQNCNBSA-N
MW349.41 g/mol
LogP1.12
Rot. Bonds3

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

N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (PubChem CID 134601787) has the molecular formula C17H19NO5S and a molecular weight of 349.41 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]benzenesulfonamide.

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]benzenesulfonamide
PubChem CID134601787
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccccc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H19NO5S/c1-16(18-24(21,22)12-5-3-2-4-6-12)9-11-7-8-14-17(11,20)13(10-16)15(19)23-14/h2-6,10-11,14,18,20H,7-9H2,1H3/t11?,14-,16-,17+/m1/s1
InChIKeyZRTYVFZRDSHSAG-RTFQNCNBSA-N
XLogP1.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]benzenesulfonamide?
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]benzenesulfonamide (CID 134601787) is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.
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]benzenesulfonamide?
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]benzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccccc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
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]benzenesulfonamide?
The InChIKey is ZRTYVFZRDSHSAG-RTFQNCNBSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-16(18-24(21,22)12-5-3-2-4-6-12)9-11-7-8-14-17(11,20)13(10-16)15(19)23-14/h2-6,10-11,14,18,20H,7-9H2,1H3/t11?,14-,16-,17+/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]benzenesulfonamide?
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.12, 3 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]benzenesulfonamide is sourced from PubChem (CID 134601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).