1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one

C22H25FN2O4S — CID 70947256

IUPAC1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one
SMILESCCCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O4S/c1-2-3-16-4-9-21-17(14-16)15-29-22(26)25(21)19-10-12-24(13-11-19)30(27,28)20-7-5-18(23)6-8-20/h4-9,14,19H,2-3,10-13,15H2,1H3
InChIKeyACUHZRXCCQIBTA-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.09
Rot. Bonds5

About 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one

1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one (PubChem CID 70947256) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one
PubChem CID70947256
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one
SMILESCCCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O4S/c1-2-3-16-4-9-21-17(14-16)15-29-22(26)25(21)19-10-12-24(13-11-19)30(27,28)20-7-5-18(23)6-8-20/h4-9,14,19H,2-3,10-13,15H2,1H3
InChIKeyACUHZRXCCQIBTA-UHFFFAOYSA-N
XLogP4.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
CID 68530995
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68526294
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
6-fluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68532811
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one (CID 70947256) is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one is CCCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one?
The InChIKey is ACUHZRXCCQIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-2-3-16-4-9-21-17(14-16)15-29-22(26)25(21)19-10-12-24(13-11-19)30(27,28)20-7-5-18(23)6-8-20/h4-9,14,19H,2-3,10-13,15H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one?
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one has a molecular weight of 432.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70947256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).