N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide

C11H10BrClF3N3O4S2 — CID 139533038

IUPACN-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H10BrClF3N3O4S2/c1-24(20,21)19(25(2,22)23)10-8-7(13)4-3-6(12)9(8)18(17-10)5-11(14,15)16/h3-4H,5H2,1-2H3
InChIKeyLJCCUIXAMZTFSS-UHFFFAOYSA-N
MW484.70 g/mol
LogP2.74
Rot. Bonds4

About N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide

N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 139533038) has the molecular formula C11H10BrClF3N3O4S2 and a molecular weight of 484.70 g/mol. Its IUPAC name is N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID139533038
Molecular FormulaC11H10BrClF3N3O4S2
Molecular Weight484.70 g/mol
Exact Mass482.89
IUPAC NameN-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H10BrClF3N3O4S2/c1-24(20,21)19(25(2,22)23)10-8-7(13)4-3-6(12)9(8)18(17-10)5-11(14,15)16/h3-4H,5H2,1-2H3
InChIKeyLJCCUIXAMZTFSS-UHFFFAOYSA-N
XLogP2.74
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (CID 139533038) is N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12)S(C)(=O)=O.
What is the InChIKey of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is LJCCUIXAMZTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF3N3O4S2/c1-24(20,21)19(25(2,22)23)10-8-7(13)4-3-6(12)9(8)18(17-10)5-11(14,15)16/h3-4H,5H2,1-2H3.
What are the key properties of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 484.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 139533038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).