2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C20H24BrClN2O4S — CID 142998695

IUPAC2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC=CC(=C)Br.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C16H19ClN2O4S.C4H5Br/c1-2-9-24(21,22)18-7-5-14(6-8-18)19-15-4-3-13(17)10-12(15)11-23-16(19)20;1-3-4(2)5/h2-4,10,14H,1,5-9,11H2;3H,1-2H2
InChIKeyVBGAXJOSMORQNN-UHFFFAOYSA-N
MW503.85 g/mol
LogP4.86
Rot. Bonds5

About 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 142998695) has the molecular formula C20H24BrClN2O4S and a molecular weight of 503.85 g/mol. Its IUPAC name is 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID142998695
Molecular FormulaC20H24BrClN2O4S
Molecular Weight503.85 g/mol
Exact Mass502.03
IUPAC Name2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC=CC(=C)Br.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C16H19ClN2O4S.C4H5Br/c1-2-9-24(21,22)18-7-5-14(6-8-18)19-15-4-3-13(17)10-12(15)11-23-16(19)20;1-3-4(2)5/h2-4,10,14H,1,5-9,11H2;3H,1-2H2
InChIKeyVBGAXJOSMORQNN-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 142998695) is 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is C=CC(=C)Br.C=CCS(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is VBGAXJOSMORQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S.C4H5Br/c1-2-9-24(21,22)18-7-5-14(6-8-18)19-15-4-3-13(17)10-12(15)11-23-16(19)20;1-3-4(2)5/h2-4,10,14H,1,5-9,11H2;3H,1-2H2.
What are the key properties of 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 503.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobuta-1,3-diene;6-chloro-1-(1-prop-2-enylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).