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

C17H22BrN3O5S — CID 67022028

IUPAC3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23)
InChIKeyAGZMQGSQUSWNQT-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.81
Rot. Bonds9

About 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (PubChem CID 67022028) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
PubChem CID67022028
Molecular FormulaC17H22BrN3O5S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Name3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23)
InChIKeyAGZMQGSQUSWNQT-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 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (CID 67022028) is 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-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)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is AGZMQGSQUSWNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23).
What are the key properties of 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
3-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 3-bromo-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).