1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone

C23H15ClF4N2O3S — CID 147369142

IUPAC1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H15ClF4N2O3S/c24-18-5-2-6-19(25)22(18)21(31)11-14-7-8-16-12-29-30(20(16)10-14)34(32,33)13-15-3-1-4-17(9-15)23(26,27)28/h1-10,12H,11,13H2
InChIKeyDITHPZKIQXEWQP-UHFFFAOYSA-N
MW510.90 g/mol
LogP5.65
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone

1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone (PubChem CID 147369142) has the molecular formula C23H15ClF4N2O3S and a molecular weight of 510.90 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
PubChem CID147369142
Molecular FormulaC23H15ClF4N2O3S
Molecular Weight510.90 g/mol
Exact Mass510.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H15ClF4N2O3S/c24-18-5-2-6-19(25)22(18)21(31)11-14-7-8-16-12-29-30(20(16)10-14)34(32,33)13-15-3-1-4-17(9-15)23(26,27)28/h1-10,12H,11,13H2
InChIKeyDITHPZKIQXEWQP-UHFFFAOYSA-N
XLogP5.65
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 157228939
1-(2-chloro-6-fluorophenyl)-2-[1-(2,6-difluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161284199
1-(2-chloro-6-fluorophenyl)-2-[1-(4-chloro-3-fluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161122540
2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
CID 160609969
methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
CID 161172445
6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
CID 157187287
1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 159232127
1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
CID 161326533
1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
CID 147081622
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone (CID 147369142) is 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone is O=C(Cc1ccc2cnn(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone?
The InChIKey is DITHPZKIQXEWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O3S/c24-18-5-2-6-19(25)22(18)21(31)11-14-7-8-16-12-29-30(20(16)10-14)34(32,33)13-15-3-1-4-17(9-15)23(26,27)28/h1-10,12H,11,13H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone has a molecular weight of 510.90 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone is sourced from PubChem (CID 147369142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).