4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide

C23H25ClN4O3S — CID 157412886

IUPAC4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(CCCc2ccc(S(=O)(=O)NC3COC3)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O3S/c1-15-20(6-3-7-21(15)24)22-12-17(26-23(25)27-22)5-2-4-16-8-10-19(11-9-16)32(29,30)28-18-13-31-14-18/h3,6-12,18,28H,2,4-5,13-14H2,1H3,(H2,25,26,27)
InChIKeyWSTGZALIFHXMLF-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.54
Rot. Bonds8

About 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide (PubChem CID 157412886) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide
PubChem CID157412886
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(CCCc2ccc(S(=O)(=O)NC3COC3)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O3S/c1-15-20(6-3-7-21(15)24)22-12-17(26-23(25)27-22)5-2-4-16-8-10-19(11-9-16)32(29,30)28-18-13-31-14-18/h3,6-12,18,28H,2,4-5,13-14H2,1H3,(H2,25,26,27)
InChIKeyWSTGZALIFHXMLF-UHFFFAOYSA-N
XLogP3.54
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide (CID 157412886) is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide is Cc1c(Cl)cccc1-c1cc(CCCc2ccc(S(=O)(=O)NC3COC3)cc2)nc(N)n1.
What is the InChIKey of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide?
The InChIKey is WSTGZALIFHXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-15-20(6-3-7-21(15)24)22-12-17(26-23(25)27-22)5-2-4-16-8-10-19(11-9-16)32(29,30)28-18-13-31-14-18/h3,6-12,18,28H,2,4-5,13-14H2,1H3,(H2,25,26,27).
What are the key properties of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide?
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide has a molecular weight of 473.00 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 157412886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).