N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide

C29H25FN2O5S — CID 16801002

IUPACN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H25FN2O5S/c1-36-23-14-12-21(13-15-23)32(38(34,35)24-16-10-20(30)11-17-24)18-22(33)19-37-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,22,33H,18-19H2,1H3
InChIKeyFCBSLDFEOJGLPJ-UHFFFAOYSA-N
MW532.59 g/mol
LogP4.84
Rot. Bonds9

About N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide

N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 16801002) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID16801002
Molecular FormulaC29H25FN2O5S
Molecular Weight532.59 g/mol
Exact Mass532.15
IUPAC NameN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H25FN2O5S/c1-36-23-14-12-21(13-15-23)32(38(34,35)24-16-10-20(30)11-17-24)18-22(33)19-37-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,22,33H,18-19H2,1H3
InChIKeyFCBSLDFEOJGLPJ-UHFFFAOYSA-N
XLogP4.84
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(4-fluorophenyl)methanesulfonamide
CID 3157264
N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 94850901
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 12005976
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
4-fluoro-N-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46021847
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)-N,N-dimethylacetamide
CID 126346209
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N,N-diethyl-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 3971622

Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (CID 16801002) is N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is FCBSLDFEOJGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-36-23-14-12-21(13-15-23)32(38(34,35)24-16-10-20(30)11-17-24)18-22(33)19-37-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,22,33H,18-19H2,1H3.
What are the key properties of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 532.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 16801002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).