N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C26H23F3N2O5S — CID 19388046

IUPACN-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H23F3N2O5S/c27-26(28,29)19-7-4-9-21(17-19)37(34,35)30-13-12-18-6-3-8-20(16-18)36-15-5-14-31-24(32)22-10-1-2-11-23(22)25(31)33/h1-4,6-11,16-17,30H,5,12-15H2
InChIKeyMRJWXHVSKVAFAS-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.29
Rot. Bonds10

About N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 19388046) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID19388046
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC NameN-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H23F3N2O5S/c27-26(28,29)19-7-4-9-21(17-19)37(34,35)30-13-12-18-6-3-8-20(16-18)36-15-5-14-31-24(32)22-10-1-2-11-23(22)25(31)33/h1-4,6-11,16-17,30H,5,12-15H2
InChIKeyMRJWXHVSKVAFAS-UHFFFAOYSA-N
XLogP4.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 19388046) is N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1c2ccccc2C(=O)N1CCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MRJWXHVSKVAFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c27-26(28,29)19-7-4-9-21(17-19)37(34,35)30-13-12-18-6-3-8-20(16-18)36-15-5-14-31-24(32)22-10-1-2-11-23(22)25(31)33/h1-4,6-11,16-17,30H,5,12-15H2.
What are the key properties of N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 532.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 19388046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).