4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide

C13H16N4O4S — CID 122196534

IUPAC4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide
SMILESCCOCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
InChIInChI=1S/C13H16N4O4S/c1-2-21-9-17-8-7-12(15-13(17)18)16-22(19,20)11-5-3-10(14)4-6-11/h3-8H,2,9,14H2,1H3,(H,15,16,18)
InChIKeyVAVFBJFLXGHSPQ-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.62
Rot. Bonds6

About 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide

4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide (PubChem CID 122196534) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide
PubChem CID122196534
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide
SMILESCCOCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
InChIInChI=1S/C13H16N4O4S/c1-2-21-9-17-8-7-12(15-13(17)18)16-22(19,20)11-5-3-10(14)4-6-11/h3-8H,2,9,14H2,1H3,(H,15,16,18)
InChIKeyVAVFBJFLXGHSPQ-UHFFFAOYSA-N
XLogP0.62
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide (CID 122196534) is 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide is CCOCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O.
What is the InChIKey of 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide?
The InChIKey is VAVFBJFLXGHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-21-9-17-8-7-12(15-13(17)18)16-22(19,20)11-5-3-10(14)4-6-11/h3-8H,2,9,14H2,1H3,(H,15,16,18).
What are the key properties of 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide?
4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(ethoxymethyl)-2-oxopyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 122196534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).