N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C17H14BrNO4S — CID 39353428

IUPACN-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1=C(c2ccccc2)S(=O)(=O)CCO1
InChIInChI=1S/C17H14BrNO4S/c18-13-7-4-8-14(11-13)19-17(20)15-16(12-5-2-1-3-6-12)24(21,22)10-9-23-15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyQXJJQZTYJGPBFR-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.20
Rot. Bonds3

About N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 39353428) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID39353428
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC NameN-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1=C(c2ccccc2)S(=O)(=O)CCO1
InChIInChI=1S/C17H14BrNO4S/c18-13-7-4-8-14(11-13)19-17(20)15-16(12-5-2-1-3-6-12)24(21,22)10-9-23-15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyQXJJQZTYJGPBFR-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 39353428) is N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1cccc(Br)c1)C1=C(c2ccccc2)S(=O)(=O)CCO1.
What is the InChIKey of N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is QXJJQZTYJGPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c18-13-7-4-8-14(11-13)19-17(20)15-16(12-5-2-1-3-6-12)24(21,22)10-9-23-15/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 408.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 39353428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).