(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide

C24H20F2N2O3S — CID 162525045

IUPAC(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
SMILESCN1C(=O)/C(=C/c2ccccc2)c2cc(S(=O)(=O)N(C)Cc3ccc(F)cc3F)ccc21
InChIInChI=1S/C24H20F2N2O3S/c1-27(15-17-8-9-18(25)13-22(17)26)32(30,31)19-10-11-23-20(14-19)21(24(29)28(23)2)12-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b21-12+
InChIKeyLFQAPOOHIVWHRJ-CIAFOILYSA-N
MW454.50 g/mol
LogP4.30
Rot. Bonds5

About (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide

(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide (PubChem CID 162525045) has the molecular formula C24H20F2N2O3S and a molecular weight of 454.50 g/mol. Its IUPAC name is (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
PubChem CID162525045
Molecular FormulaC24H20F2N2O3S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
SMILESCN1C(=O)/C(=C/c2ccccc2)c2cc(S(=O)(=O)N(C)Cc3ccc(F)cc3F)ccc21
InChIInChI=1S/C24H20F2N2O3S/c1-27(15-17-8-9-18(25)13-22(17)26)32(30,31)19-10-11-23-20(14-19)21(24(29)28(23)2)12-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b21-12+
InChIKeyLFQAPOOHIVWHRJ-CIAFOILYSA-N
XLogP4.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide?
The IUPAC name of (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide (CID 162525045) is (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide.
What is the SMILES notation for (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide?
The canonical SMILES for (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide is CN1C(=O)/C(=C/c2ccccc2)c2cc(S(=O)(=O)N(C)Cc3ccc(F)cc3F)ccc21.
What is the InChIKey of (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide?
The InChIKey is LFQAPOOHIVWHRJ-CIAFOILYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S/c1-27(15-17-8-9-18(25)13-22(17)26)32(30,31)19-10-11-23-20(14-19)21(24(29)28(23)2)12-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b21-12+.
What are the key properties of (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide?
(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide has a molecular weight of 454.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide is sourced from PubChem (CID 162525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).