1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one

C26H25FN2O3S — CID 147081622

IUPAC1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)Cc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C26H25FN2O3S/c1-26(2,3)21-5-4-6-24(16-21)33(31,32)29-25-15-19(7-10-20(25)17-28-29)14-23(30)13-18-8-11-22(27)12-9-18/h4-12,15-17H,13-14H2,1-3H3
InChIKeyBHALUHPKHYWXET-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.06
Rot. Bonds6

About 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one

1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 147081622) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
PubChem CID147081622
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)Cc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C26H25FN2O3S/c1-26(2,3)21-5-4-6-24(16-21)33(31,32)29-25-15-19(7-10-20(25)17-28-29)14-23(30)13-18-8-11-22(27)12-9-18/h4-12,15-17H,13-14H2,1-3H3
InChIKeyBHALUHPKHYWXET-UHFFFAOYSA-N
XLogP5.06
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one (CID 147081622) is 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one is CC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)Cc4ccc(F)cc4)cc32)c1.
What is the InChIKey of 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is BHALUHPKHYWXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-26(2,3)21-5-4-6-24(16-21)33(31,32)29-25-15-19(7-10-20(25)17-28-29)14-23(30)13-18-8-11-22(27)12-9-18/h4-12,15-17H,13-14H2,1-3H3.
What are the key properties of 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 464.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 147081622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).