1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea

C16H21N3O4S — CID 72915647

IUPAC1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
SMILESCc1cc2cccc(NC(=O)NCCS(=O)(=O)N3CCCC3)c2o1
InChIInChI=1S/C16H21N3O4S/c1-12-11-13-5-4-6-14(15(13)23-12)18-16(20)17-7-10-24(21,22)19-8-2-3-9-19/h4-6,11H,2-3,7-10H2,1H3,(H2,17,18,20)
InChIKeyCWBYZUGXNQWWLA-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.29
Rot. Bonds5

About 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea

1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea (PubChem CID 72915647) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
PubChem CID72915647
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
SMILESCc1cc2cccc(NC(=O)NCCS(=O)(=O)N3CCCC3)c2o1
InChIInChI=1S/C16H21N3O4S/c1-12-11-13-5-4-6-14(15(13)23-12)18-16(20)17-7-10-24(21,22)19-8-2-3-9-19/h4-6,11H,2-3,7-10H2,1H3,(H2,17,18,20)
InChIKeyCWBYZUGXNQWWLA-UHFFFAOYSA-N
XLogP2.29
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The IUPAC name of 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea (CID 72915647) is 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The canonical SMILES for 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea is Cc1cc2cccc(NC(=O)NCCS(=O)(=O)N3CCCC3)c2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The InChIKey is CWBYZUGXNQWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-12-11-13-5-4-6-14(15(13)23-12)18-16(20)17-7-10-24(21,22)19-8-2-3-9-19/h4-6,11H,2-3,7-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea has a molecular weight of 351.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-7-yl)-3-(2-pyrrolidin-1-ylsulfonylethyl)urea is sourced from PubChem (CID 72915647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).