2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide

C20H20N4O5S2 — CID 16832896

IUPAC2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)c(OC)c1
InChIInChI=1S/C20H20N4O5S2/c1-28-13-8-9-15(16(10-13)29-2)23-18(25)12-30-20-22-11-17(19(21)24-20)31(26,27)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,25)(H2,21,22,24)
InChIKeyMSRNXMUFHNXDCI-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.64
Rot. Bonds8

About 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide

2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 16832896) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID16832896
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)c(OC)c1
InChIInChI=1S/C20H20N4O5S2/c1-28-13-8-9-15(16(10-13)29-2)23-18(25)12-30-20-22-11-17(19(21)24-20)31(26,27)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,25)(H2,21,22,24)
InChIKeyMSRNXMUFHNXDCI-UHFFFAOYSA-N
XLogP2.64
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 16832910
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 27372749
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 16832902
2-[4-amino-5-(4-methylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18590439
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16832944
(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide
CID 40952344
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 110278183
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 50769795
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 27372527
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16832934
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 50769771
N-(2,4-dimethoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2707033

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (CID 16832896) is 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)c(OC)c1.
What is the InChIKey of 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is MSRNXMUFHNXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-28-13-8-9-15(16(10-13)29-2)23-18(25)12-30-20-22-11-17(19(21)24-20)31(26,27)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,25)(H2,21,22,24).
What are the key properties of 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 460.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16832896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).