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

About 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

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 (PubChem CID 134601774) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	134601774
Molecular Formula	C17H20N2O5S
Molecular Weight	364.42 g/mol
Exact Mass	364.11
IUPAC Name	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
SMILES	C[C@]1(NS(=O)(=O)c2ccc(N)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChI	InChI=1S/C17H20N2O5S/c1-16(19-25(22,23)12-5-3-11(18)4-6-12)8-10-2-7-14-17(10,21)13(9-16)15(20)24-14/h3-6,9-10,14,19,21H,2,7-8,18H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKey	AEBVSCNECWDXFG-BTFNGULESA-N
XLogP	0.70
TPSA	118.72 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@]1(NS(=O)(=O)c2ccc(N)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.

What is the InChIKey of 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?

The InChIKey is AEBVSCNECWDXFG-BTFNGULESA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-16(19-25(22,23)12-5-3-11(18)4-6-12)8-10-2-7-14-17(10,21)13(9-16)15(20)24-14/h3-6,9-10,14,19,21H,2,7-8,18H2,1H3/t10?,14-,16-,17+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 364.42 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134601774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).