4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide

C23H21BrN2O4S — CID 12005976

IUPAC4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O4S/c1-26(31(28,29)18-12-10-16(24)11-13-18)14-17(27)15-30-25-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,17,27H,14-15H2,1H3
InChIKeyUZYMIKGSXDGGFC-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.88
Rot. Bonds7

About 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide

4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide (PubChem CID 12005976) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
PubChem CID12005976
Molecular FormulaC23H21BrN2O4S
Molecular Weight501.40 g/mol
Exact Mass500.04
IUPAC Name4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O4S/c1-26(31(28,29)18-12-10-16(24)11-13-18)14-17(27)15-30-25-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,17,27H,14-15H2,1H3
InChIKeyUZYMIKGSXDGGFC-UHFFFAOYSA-N
XLogP3.88
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 94850901
4-chloro-N-ethyl-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]benzenesulfonamide
CID 2133944
N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 16801002
4-chloro-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 2133941
N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(4-fluorophenyl)methanesulfonamide
CID 3157264
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161
3-[(4-bromophenyl)sulfonyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54991645
(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 7045231
4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 3463211
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 41244864
4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103880498
4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 67059029

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide (CID 12005976) is 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide is CN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The InChIKey is UZYMIKGSXDGGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-26(31(28,29)18-12-10-16(24)11-13-18)14-17(27)15-30-25-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,17,27H,14-15H2,1H3.
What are the key properties of 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide?
4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide has a molecular weight of 501.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 12005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).