(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C20H27BrN2O4S — CID 142998204

IUPAC(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC/C=C\CBr.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C16H20N2O4S.C4H7Br/c1-2-11-23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)12-22-16(18)19;1-2-3-4-5/h2-6,14H,1,7-12H2;2-3H,4H2,1H3/b;3-2-
InChIKeyDTXORJXTDCNKFJ-AHNKWOMYSA-N
MW471.42 g/mol
LogP4.08
Rot. Bonds5

About (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 142998204) has the molecular formula C20H27BrN2O4S and a molecular weight of 471.42 g/mol. Its IUPAC name is (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID142998204
Molecular FormulaC20H27BrN2O4S
Molecular Weight471.42 g/mol
Exact Mass470.09
IUPAC Name(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC/C=C\CBr.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C16H20N2O4S.C4H7Br/c1-2-11-23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)12-22-16(18)19;1-2-3-4-5/h2-6,14H,1,7-12H2;2-3H,4H2,1H3/b;3-2-
InChIKeyDTXORJXTDCNKFJ-AHNKWOMYSA-N
XLogP4.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 11452457
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 11774074
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792667
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792673
6-methyl-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792676
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792681
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792686
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792689
8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792723
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792752

Frequently Asked Questions

What is the IUPAC name of (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 142998204) is (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is C/C=C\CBr.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is DTXORJXTDCNKFJ-AHNKWOMYSA-N. The full InChI is InChI=1S/C16H20N2O4S.C4H7Br/c1-2-11-23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)12-22-16(18)19;1-2-3-4-5/h2-6,14H,1,7-12H2;2-3H,4H2,1H3/b;3-2-.
What are the key properties of (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
(Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 471.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-bromobut-2-ene;1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).