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-nitrobenzenesulfonamide

C17H18N2O7S — CID 146442876

IUPACN-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-nitrobenzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C17H18N2O7S/c1-16(18-27(24,25)12-5-3-11(4-6-12)19(22)23)8-10-2-7-14-17(10,21)13(9-16)15(20)26-14/h3-6,9-10,14,18,21H,2,7-8H2,1H3/t10-,14-,16-,17+/m1/s1
InChIKeyCZDIAZHJVNUDEL-AIPUMIGSSA-N
MW394.41 g/mol
LogP1.03
Rot. Bonds4

About 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-nitrobenzenesulfonamide

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-nitrobenzenesulfonamide (PubChem CID 146442876) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 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-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-nitrobenzenesulfonamide
PubChem CID146442876
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC NameN-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-nitrobenzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C17H18N2O7S/c1-16(18-27(24,25)12-5-3-11(4-6-12)19(22)23)8-10-2-7-14-17(10,21)13(9-16)15(20)26-14/h3-6,9-10,14,18,21H,2,7-8H2,1H3/t10-,14-,16-,17+/m1/s1
InChIKeyCZDIAZHJVNUDEL-AIPUMIGSSA-N
XLogP1.03
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-nitrobenzenesulfonamide?
The IUPAC name of 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-nitrobenzenesulfonamide (CID 146442876) is 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-nitrobenzenesulfonamide.
What is the SMILES notation for 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-nitrobenzenesulfonamide?
The canonical SMILES for 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-nitrobenzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O.
What is the InChIKey of 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-nitrobenzenesulfonamide?
The InChIKey is CZDIAZHJVNUDEL-AIPUMIGSSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-16(18-27(24,25)12-5-3-11(4-6-12)19(22)23)8-10-2-7-14-17(10,21)13(9-16)15(20)26-14/h3-6,9-10,14,18,21H,2,7-8H2,1H3/t10-,14-,16-,17+/m1/s1.
What are the key properties of 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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide has a molecular weight of 394.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nitrobenzenesulfonamide is sourced from PubChem (CID 146442876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).