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

C21H16ClF2N3O3S — CID 68833178

IUPAC3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(-c2ccc3c(c2)c(=O)[nH]n3Cc2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C21H16ClF2N3O3S/c1-11-19(31(25,29)30)7-4-14(20(11)22)13-3-6-18-15(9-13)21(28)26-27(18)10-12-2-5-16(23)17(24)8-12/h2-9H,10H2,1H3,(H,26,28)(H2,25,29,30)
InChIKeyOCNKLLPACZSVQL-UHFFFAOYSA-N
MW463.89 g/mol
LogP3.93
Rot. Bonds4

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

3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 68833178) has the molecular formula C21H16ClF2N3O3S and a molecular weight of 463.89 g/mol. Its IUPAC name is 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID68833178
Molecular FormulaC21H16ClF2N3O3S
Molecular Weight463.89 g/mol
Exact Mass463.06
IUPAC Name3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(-c2ccc3c(c2)c(=O)[nH]n3Cc2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C21H16ClF2N3O3S/c1-11-19(31(25,29)30)7-4-14(20(11)22)13-3-6-18-15(9-13)21(28)26-27(18)10-12-2-5-16(23)17(24)8-12/h2-9H,10H2,1H3,(H,26,28)(H2,25,29,30)
InChIKeyOCNKLLPACZSVQL-UHFFFAOYSA-N
XLogP3.93
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide (CID 68833178) is 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide is Cc1c(S(N)(=O)=O)ccc(-c2ccc3c(c2)c(=O)[nH]n3Cc2ccc(F)c(F)c2)c1Cl.
What is the InChIKey of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is OCNKLLPACZSVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3S/c1-11-19(31(25,29)30)7-4-14(20(11)22)13-3-6-18-15(9-13)21(28)26-27(18)10-12-2-5-16(23)17(24)8-12/h2-9H,10H2,1H3,(H,26,28)(H2,25,29,30).
What are the key properties of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 463.89 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68833178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).