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

C28H26N2O5S — CID 4565910

IUPACN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccco2)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H26N2O5S/c1-20-12-14-23(15-13-20)36(32,33)30(18-22-7-6-16-34-22)17-21(31)19-35-29-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28/h2-16,21,31H,17-19H2,1H3
InChIKeyDFHJCXNMSZHHFS-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.59
Rot. Bonds9

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

N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 4565910) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID4565910
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC NameN-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccco2)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H26N2O5S/c1-20-12-14-23(15-13-20)36(32,33)30(18-22-7-6-16-34-22)17-21(31)19-35-29-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28/h2-16,21,31H,17-19H2,1H3
InChIKeyDFHJCXNMSZHHFS-UHFFFAOYSA-N
XLogP4.59
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide (CID 4565910) is N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccco2)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is DFHJCXNMSZHHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-20-12-14-23(15-13-20)36(32,33)30(18-22-7-6-16-34-22)17-21(31)19-35-29-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28/h2-16,21,31H,17-19H2,1H3.
What are the key properties of N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide?
N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 4.59, 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]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4565910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).