N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide

C22H24F2N2O5S — CID 70438760

IUPACN-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCCN1C(=O)c2ccccc2C1=O)CC(F)(F)CCO
InChIInChI=1S/C22H24F2N2O5S/c1-16-7-2-5-10-19(16)32(30,31)25(15-22(23,24)11-14-27)12-6-13-26-20(28)17-8-3-4-9-18(17)21(26)29/h2-5,7-10,27H,6,11-15H2,1H3
InChIKeyPRXLQYFUELDMIV-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.69
Rot. Bonds10

About N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide

N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide (PubChem CID 70438760) has the molecular formula C22H24F2N2O5S and a molecular weight of 466.51 g/mol. Its IUPAC name is N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide
PubChem CID70438760
Molecular FormulaC22H24F2N2O5S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC NameN-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCCN1C(=O)c2ccccc2C1=O)CC(F)(F)CCO
InChIInChI=1S/C22H24F2N2O5S/c1-16-7-2-5-10-19(16)32(30,31)25(15-22(23,24)11-14-27)12-6-13-26-20(28)17-8-3-4-9-18(17)21(26)29/h2-5,7-10,27H,6,11-15H2,1H3
InChIKeyPRXLQYFUELDMIV-UHFFFAOYSA-N
XLogP2.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288463
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
N-[[3,5-bis[[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]methyl]-2,4,6-trimethylphenyl]methyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
CID 10510561
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
2-[3-[N-(2-hydroxyethyl)anilino]propyl]isoindole-1,3-dione
CID 110881483
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide
CID 142153800

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide (CID 70438760) is N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(CCCN1C(=O)c2ccccc2C1=O)CC(F)(F)CCO.
What is the InChIKey of N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide?
The InChIKey is PRXLQYFUELDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S/c1-16-7-2-5-10-19(16)32(30,31)25(15-22(23,24)11-14-27)12-6-13-26-20(28)17-8-3-4-9-18(17)21(26)29/h2-5,7-10,27H,6,11-15H2,1H3.
What are the key properties of N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide?
N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide has a molecular weight of 466.51 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 70438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).