N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide

C20H14Cl2F3N3O3S — CID 91381207

IUPACN-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide
SMILESO=c1[nH]n(Cc2ccc(F)c(F)c2)c2c1C(Cl)C(Cl)(N(F)S(=O)(=O)c1ccccc1)C=C2
InChIInChI=1S/C20H14Cl2F3N3O3S/c21-18-17-16(27(26-19(17)29)11-12-6-7-14(23)15(24)10-12)8-9-20(18,22)28(25)32(30,31)13-4-2-1-3-5-13/h1-10,18H,11H2,(H,26,29)
InChIKeyRZPRHJHJFQPVQH-UHFFFAOYSA-N
MW504.32 g/mol
LogP4.32
Rot. Bonds5

About N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide

N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide (PubChem CID 91381207) has the molecular formula C20H14Cl2F3N3O3S and a molecular weight of 504.32 g/mol. Its IUPAC name is N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide
PubChem CID91381207
Molecular FormulaC20H14Cl2F3N3O3S
Molecular Weight504.32 g/mol
Exact Mass503.01
IUPAC NameN-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide
SMILESO=c1[nH]n(Cc2ccc(F)c(F)c2)c2c1C(Cl)C(Cl)(N(F)S(=O)(=O)c1ccccc1)C=C2
InChIInChI=1S/C20H14Cl2F3N3O3S/c21-18-17-16(27(26-19(17)29)11-12-6-7-14(23)15(24)10-12)8-9-20(18,22)28(25)32(30,31)13-4-2-1-3-5-13/h1-10,18H,11H2,(H,26,29)
InChIKeyRZPRHJHJFQPVQH-UHFFFAOYSA-N
XLogP4.32
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide?
The IUPAC name of N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide (CID 91381207) is N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide?
The canonical SMILES for N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide is O=c1[nH]n(Cc2ccc(F)c(F)c2)c2c1C(Cl)C(Cl)(N(F)S(=O)(=O)c1ccccc1)C=C2.
What is the InChIKey of N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide?
The InChIKey is RZPRHJHJFQPVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O3S/c21-18-17-16(27(26-19(17)29)11-12-6-7-14(23)15(24)10-12)8-9-20(18,22)28(25)32(30,31)13-4-2-1-3-5-13/h1-10,18H,11H2,(H,26,29).
What are the key properties of N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide?
N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide has a molecular weight of 504.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-1-[(3,4-difluorophenyl)methyl]-3-oxo-2,4-dihydroindazol-5-yl]-N-fluorobenzenesulfonamide is sourced from PubChem (CID 91381207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).