4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C14H15ClN4O3S2 — CID 52944500

IUPAC4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
InChIKeyMUAUPRCYHAFHOG-UHFFFAOYSA-N
MW386.89 g/mol
LogP1.97
Rot. Bonds7

About 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 52944500) has the molecular formula C14H15ClN4O3S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID52944500
Molecular FormulaC14H15ClN4O3S2
Molecular Weight386.89 g/mol
Exact Mass386.03
IUPAC Name4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
InChIKeyMUAUPRCYHAFHOG-UHFFFAOYSA-N
XLogP1.97
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 51.97
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 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 52944500) is 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is CSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is MUAUPRCYHAFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19).
What are the key properties of 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 386.89 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 52944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).