N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C18H15N3O3S — CID 75415291

IUPACN-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=S(=O)(CCNc1ncnc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C18H15N3O3S/c22-25(23,13-6-2-1-3-7-13)11-10-19-18-17-16(20-12-21-18)14-8-4-5-9-15(14)24-17/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyOASUCLOHVFSZEH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.26
Rot. Bonds5

About N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 75415291) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID75415291
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=S(=O)(CCNc1ncnc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C18H15N3O3S/c22-25(23,13-6-2-1-3-7-13)11-10-19-18-17-16(20-12-21-18)14-8-4-5-9-15(14)24-17/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyOASUCLOHVFSZEH-UHFFFAOYSA-N
XLogP3.26
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-((2-Fluorobenzyl)thio)benzofuro[3,2-d]pyrimidine
CID 663391
Benzofurano[3,2-d]pyrimidine deriv. 77
CID 5328425
2-methyl-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1414940
4-[(4-Fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 3458131
4-[(3-Fluorobenzyl)sulfanyl]-2-methyl[1]benzofuro[3,2-d]pyrimidine
CID 3622707
N-(sec-butyl)-2-methylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682334
N-(3-methoxyphenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1399676
N-Phenyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 621402
2-[(2-Phenyl-4-benzofuro[3,2-d]pyrimidinyl)thio]acetic acid
CID 646771
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(3-methylphenyl)acetamide
CID 3452486
2-[(2-Methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 3483703

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 75415291) is N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is O=S(=O)(CCNc1ncnc2c1oc1ccccc12)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is OASUCLOHVFSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-25(23,13-6-2-1-3-7-13)11-10-19-18-17-16(20-12-21-18)14-8-4-5-9-15(14)24-17/h1-9,12H,10-11H2,(H,19,20,21).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 353.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 75415291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).