3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide

C12H11N3O4S — CID 169095241

IUPAC3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide
SMILESCOc1ncc(-c2ccc(S(N)(=O)=O)cc2C=O)cn1
InChIInChI=1S/C12H11N3O4S/c1-19-12-14-5-9(6-15-12)11-3-2-10(20(13,17)18)4-8(11)7-16/h2-7H,1H3,(H2,13,17,18)
InChIKeyPKEWBOKTODYYJT-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.61
Rot. Bonds4

About 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide

3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide (PubChem CID 169095241) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide
PubChem CID169095241
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide
SMILESCOc1ncc(-c2ccc(S(N)(=O)=O)cc2C=O)cn1
InChIInChI=1S/C12H11N3O4S/c1-19-12-14-5-9(6-15-12)11-3-2-10(20(13,17)18)4-8(11)7-16/h2-7H,1H3,(H2,13,17,18)
InChIKeyPKEWBOKTODYYJT-UHFFFAOYSA-N
XLogP0.61
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
2-bromo-5-fluorobenzaldehyde;5-fluoro-2-(6-methoxy-3-pyridinyl)benzaldehyde
CID 160595364
2-(2-methoxypyrimidin-5-yl)-5-methylphenol
CID 142614111
5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 169095205
4-formyl-6-methoxypyridine-3-sulfonamide
CID 130511506
4-methoxyquinoline-6-sulfonamide
CID 170007480
3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 167783043
5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
CID 169095272
4-hydroxy-5-methoxy-2-(6-methoxy-3-pyridinyl)benzaldehyde
CID 22633292
5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
CID 143013427
CID 118692692
CID 118692692
2-(2-methoxypyrimidin-5-yl)-3-phenylmethoxybenzaldehyde
CID 172649512

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide (CID 169095241) is 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide is COc1ncc(-c2ccc(S(N)(=O)=O)cc2C=O)cn1.
What is the InChIKey of 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide?
The InChIKey is PKEWBOKTODYYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-19-12-14-5-9(6-15-12)11-3-2-10(20(13,17)18)4-8(11)7-16/h2-7H,1H3,(H2,13,17,18).
What are the key properties of 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide?
3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide has a molecular weight of 293.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-(2-methoxypyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 169095241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).