N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide

C21H14F4N4O2S — CID 138700309

IUPACN-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESC=Nc1[nH]ncc1/C=C(\C)C#Cc1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C21H14F4N4O2S/c1-12(10-13-11-27-28-21(13)26-2)6-7-14-15(22)8-9-18(19(14)25)29-32(30,31)20-16(23)4-3-5-17(20)24/h3-5,8-11,29H,2H2,1H3,(H,27,28)/b12-10+
InChIKeyWJADEAYYTCKSTK-ZRDIBKRKSA-N
MW462.43 g/mol
LogP4.55
Rot. Bonds5

About N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide

N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 138700309) has the molecular formula C21H14F4N4O2S and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID138700309
Molecular FormulaC21H14F4N4O2S
Molecular Weight462.43 g/mol
Exact Mass462.08
IUPAC NameN-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESC=Nc1[nH]ncc1/C=C(\C)C#Cc1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C21H14F4N4O2S/c1-12(10-13-11-27-28-21(13)26-2)6-7-14-15(22)8-9-18(19(14)25)29-32(30,31)20-16(23)4-3-5-17(20)24/h3-5,8-11,29H,2H2,1H3,(H,27,28)/b12-10+
InChIKeyWJADEAYYTCKSTK-ZRDIBKRKSA-N
XLogP4.55
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide (CID 138700309) is N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide is C=Nc1[nH]ncc1/C=C(\C)C#Cc1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is WJADEAYYTCKSTK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H14F4N4O2S/c1-12(10-13-11-27-28-21(13)26-2)6-7-14-15(22)8-9-18(19(14)25)29-32(30,31)20-16(23)4-3-5-17(20)24/h3-5,8-11,29H,2H2,1H3,(H,27,28)/b12-10+.
What are the key properties of N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 462.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[(E)-3-methyl-4-[5-(methylideneamino)-1H-pyrazol-4-yl]but-3-en-1-ynyl]phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 138700309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).