5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide

C24H29FN2O5S — CID 134544090

IUPAC5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide
SMILESCCCOc1cc(C(C)NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C24H29FN2O5S/c1-3-14-32-22-16-18(11-12-21(22)25)17(2)26-33(30,31)15-8-4-7-13-27-23(28)19-9-5-6-10-20(19)24(27)29/h5-6,9-12,16-17,26H,3-4,7-8,13-15H2,1-2H3
InChIKeyAGBVBOYRSHTDOT-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.06
Rot. Bonds12

About 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide

5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide (PubChem CID 134544090) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide
PubChem CID134544090
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide
SMILESCCCOc1cc(C(C)NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C24H29FN2O5S/c1-3-14-32-22-16-18(11-12-21(22)25)17(2)26-33(30,31)15-8-4-7-13-27-23(28)19-9-5-6-10-20(19)24(27)29/h5-6,9-12,16-17,26H,3-4,7-8,13-15H2,1-2H3
InChIKeyAGBVBOYRSHTDOT-UHFFFAOYSA-N
XLogP4.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.06
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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Related Compounds

2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione
CID 134558365
5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide
CID 134543936
N-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 135198061
3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane
CID 142361270
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
N-[(1R)-1-[4-fluoro-3-(2-methylpropoxy)phenyl]ethyl]-5-(5-methyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155346996
5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
CID 135186536
N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 153312100
5-(2,4-dioxoimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 134541500
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide (CID 134544090) is 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide is CCCOc1cc(C(C)NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)ccc1F.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide?
The InChIKey is AGBVBOYRSHTDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-3-14-32-22-16-18(11-12-21(22)25)17(2)26-33(30,31)15-8-4-7-13-27-23(28)19-9-5-6-10-20(19)24(27)29/h5-6,9-12,16-17,26H,3-4,7-8,13-15H2,1-2H3.
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide?
5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide has a molecular weight of 476.57 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide is sourced from PubChem (CID 134544090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).