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

C18H16FN5O3S2 — CID 167189799

IUPAC4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2)n1
InChIInChI=1S/C18H16FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-2-5-16(21-7-11)14-6-13(29(20,26)27)3-4-15(14)19/h2-7,9-10H,8H2,1H3,(H2,20,26,27)(H,22,23,24)
InChIKeyRDUYEXYOIRMYIA-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.47
Rot. Bonds7

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

4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 167189799) has the molecular formula C18H16FN5O3S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide
PubChem CID167189799
Molecular FormulaC18H16FN5O3S2
Molecular Weight433.49 g/mol
Exact Mass433.07
IUPAC Name4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2)n1
InChIInChI=1S/C18H16FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-2-5-16(21-7-11)14-6-13(29(20,26)27)3-4-15(14)19/h2-7,9-10H,8H2,1H3,(H2,20,26,27)(H,22,23,24)
InChIKeyRDUYEXYOIRMYIA-UHFFFAOYSA-N
XLogP2.47
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide (CID 167189799) is 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide is CSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2)n1.
What is the InChIKey of 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is RDUYEXYOIRMYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-2-5-16(21-7-11)14-6-13(29(20,26)27)3-4-15(14)19/h2-7,9-10H,8H2,1H3,(H2,20,26,27)(H,22,23,24).
What are the key properties of 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide?
4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[5-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 167189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).