2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide

C21H15Cl2F2N3O3S — CID 68838533

IUPAC2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide
SMILESCc1ccc(Cl)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)c(=O)[nH]n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H15Cl2F2N3O3S/c1-11-2-5-15(22)19(23)20(11)32(30,31)27-13-4-7-18-14(9-13)21(29)26-28(18)10-12-3-6-16(24)17(25)8-12/h2-9,27H,10H2,1H3,(H,26,29)
InChIKeyWHKIYPUMQKKNSJ-UHFFFAOYSA-N
MW498.34 g/mol
LogP5.07
Rot. Bonds5

About 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide

2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide (PubChem CID 68838533) has the molecular formula C21H15Cl2F2N3O3S and a molecular weight of 498.34 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide
PubChem CID68838533
Molecular FormulaC21H15Cl2F2N3O3S
Molecular Weight498.34 g/mol
Exact Mass497.02
IUPAC Name2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide
SMILESCc1ccc(Cl)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)c(=O)[nH]n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H15Cl2F2N3O3S/c1-11-2-5-15(22)19(23)20(11)32(30,31)27-13-4-7-18-14(9-13)21(29)26-28(18)10-12-3-6-16(24)17(25)8-12/h2-9,27H,10H2,1H3,(H,26,29)
InChIKeyWHKIYPUMQKKNSJ-UHFFFAOYSA-N
XLogP5.07
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide (CID 68838533) is 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide is Cc1ccc(Cl)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)c(=O)[nH]n2Cc1ccc(F)c(F)c1.
What is the InChIKey of 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide?
The InChIKey is WHKIYPUMQKKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O3S/c1-11-2-5-15(22)19(23)20(11)32(30,31)27-13-4-7-18-14(9-13)21(29)26-28(18)10-12-3-6-16(24)17(25)8-12/h2-9,27H,10H2,1H3,(H,26,29).
What are the key properties of 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide?
2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide has a molecular weight of 498.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 68838533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).