6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H22FN3O5S — CID 59281376

IUPAC6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCS(=O)(=O)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O5S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-31-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-32(29,30)11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28)
InChIKeyFMUCAQMBHXBUBW-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.40
Rot. Bonds7

About 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281376) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281376
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCS(=O)(=O)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O5S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-31-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-32(29,30)11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28)
InChIKeyFMUCAQMBHXBUBW-UHFFFAOYSA-N
XLogP2.40
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281376) is 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCS(=O)(=O)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FMUCAQMBHXBUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-31-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-32(29,30)11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28).
What are the key properties of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 459.50 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).