2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

C17H22BrN3O5S — CID 67022056

IUPAC2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-7-4-3-6-13(14)18)9-5-11-26-12-21-10-8-15(22)19-16(21)23/h3-4,6-8,10,20H,5,9,11-12H2,1-2H3,(H,19,22,23)
InChIKeyZNEYXZLUPMEVNT-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.81
Rot. Bonds9

About 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (PubChem CID 67022056) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
PubChem CID67022056
Molecular FormulaC17H22BrN3O5S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Name2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-7-4-3-6-13(14)18)9-5-11-26-12-21-10-8-15(22)19-16(21)23/h3-4,6-8,10,20H,5,9,11-12H2,1-2H3,(H,19,22,23)
InChIKeyZNEYXZLUPMEVNT-UHFFFAOYSA-N
XLogP1.81
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (CID 67022056) is 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is ZNEYXZLUPMEVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-7-4-3-6-13(14)18)9-5-11-26-12-21-10-8-15(22)19-16(21)23/h3-4,6-8,10,20H,5,9,11-12H2,1-2H3,(H,19,22,23).
What are the key properties of 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 460.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67022056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).