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

C18H20BrNO5S — CID 134601801

About 4-(bromomethyl)-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-(bromomethyl)-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 134601801) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is 4-(bromomethyl)-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-(bromomethyl)-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: 134601801
• Molecular Formula: C18H20BrNO5S
• Molecular Weight: 442.33 g/mol
• Exact Mass: 441.02
• IUPAC Name: 4-(bromomethyl)-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(CBr)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
• InChI: InChI=1S/C18H20BrNO5S/c1-17(20-26(23,24)13-5-2-11(10-19)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,20,22H,4,7-8,10H2,1H3/t12?,15-,17-,18+/m1/s1
• InChIKey: XTWQJNOEDFPTBI-QFQYZDGUSA-N
• XLogP: 2.02
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.33
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-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-(bromomethyl)-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 134601801) is 4-(bromomethyl)-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-(bromomethyl)-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-(bromomethyl)-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(CBr)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.

What is the InChIKey of 4-(bromomethyl)-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 XTWQJNOEDFPTBI-QFQYZDGUSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-17(20-26(23,24)13-5-2-11(10-19)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,20,22H,4,7-8,10H2,1H3/t12?,15-,17-,18+/m1/s1.

What are the key properties of 4-(bromomethyl)-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-(bromomethyl)-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 442.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-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 134601801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).