N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine

C15H16N4O3S — CID 126855226

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CC(Nc2ccncn2)C1
InChIInChI=1S/C15H16N4O3S/c20-23(21,13-1-2-14-11(7-13)4-6-22-14)19-8-12(9-19)18-15-3-5-16-10-17-15/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,17,18)
InChIKeyXXSGBESJBUFCQS-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.90
Rot. Bonds4

About N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine

N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine (PubChem CID 126855226) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine
PubChem CID126855226
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CC(Nc2ccncn2)C1
InChIInChI=1S/C15H16N4O3S/c20-23(21,13-1-2-14-11(7-13)4-6-22-14)19-8-12(9-19)18-15-3-5-16-10-17-15/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,17,18)
InChIKeyXXSGBESJBUFCQS-UHFFFAOYSA-N
XLogP0.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
1-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]-2-ethylimidazole
CID 163350041
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169128399
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]quinazoline
CID 126894227

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine (CID 126855226) is N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine is O=S(=O)(c1ccc2c(c1)CCO2)N1CC(Nc2ccncn2)C1.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine?
The InChIKey is XXSGBESJBUFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-23(21,13-1-2-14-11(7-13)4-6-22-14)19-8-12(9-19)18-15-3-5-16-10-17-15/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,17,18).
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine?
N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine has a molecular weight of 332.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126855226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).