3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide

C19H18N4O3S2 — CID 167189827

IUPAC3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)n1
InChIInChI=1S/C19H18N4O3S2/c1-27-19-22-11-16(12-24)18(23-19)21-10-13-5-7-14(8-6-13)15-3-2-4-17(9-15)28(20,25)26/h2-9,11-12H,10H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyMAIBBWIEALNOPA-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.94
Rot. Bonds7

About 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide

3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 167189827) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID167189827
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)n1
InChIInChI=1S/C19H18N4O3S2/c1-27-19-22-11-16(12-24)18(23-19)21-10-13-5-7-14(8-6-13)15-3-2-4-17(9-15)28(20,25)26/h2-9,11-12H,10H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyMAIBBWIEALNOPA-UHFFFAOYSA-N
XLogP2.94
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide (CID 167189827) is 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide is CSc1ncc(C=O)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)n1.
What is the InChIKey of 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is MAIBBWIEALNOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-27-19-22-11-16(12-24)18(23-19)21-10-13-5-7-14(8-6-13)15-3-2-4-17(9-15)28(20,25)26/h2-9,11-12H,10H2,1H3,(H2,20,25,26)(H,21,22,23).
What are the key properties of 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 414.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 167189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).