3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C22H23ClFN3O4S2 — CID 157477587

IUPAC3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(Cl)cc21
InChIInChI=1S/C22H23ClFN3O4S2/c23-14-8-17-16(20(9-14)33(29,30)15-1-2-15)11-26-27(17)18(7-13-3-5-31-6-4-13)19(28)10-22-25-12-21(24)32-22/h8-9,11-13,15,18H,1-7,10H2
InChIKeyBVTWDVDVUHQZTD-UHFFFAOYSA-N
MW512.03 g/mol
LogP4.39
Rot. Bonds8

About 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 157477587) has the molecular formula C22H23ClFN3O4S2 and a molecular weight of 512.03 g/mol. Its IUPAC name is 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID157477587
Molecular FormulaC22H23ClFN3O4S2
Molecular Weight512.03 g/mol
Exact Mass511.08
IUPAC Name3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(Cl)cc21
InChIInChI=1S/C22H23ClFN3O4S2/c23-14-8-17-16(20(9-14)33(29,30)15-1-2-15)11-26-27(17)18(7-13-3-5-31-6-4-13)19(28)10-22-25-12-21(24)32-22/h8-9,11-13,15,18H,1-7,10H2
InChIKeyBVTWDVDVUHQZTD-UHFFFAOYSA-N
XLogP4.39
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 157477587) is 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is O=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is BVTWDVDVUHQZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S2/c23-14-8-17-16(20(9-14)33(29,30)15-1-2-15)11-26-27(17)18(7-13-3-5-31-6-4-13)19(28)10-22-25-12-21(24)32-22/h8-9,11-13,15,18H,1-7,10H2.
What are the key properties of 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 512.03 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 157477587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).