3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

C22H21N3O4S — CID 139390967

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H21N3O4S/c1-15-4-5-18(22(26)24-14-16-3-2-9-23-13-16)12-20(15)25-30(27,28)19-6-7-21-17(11-19)8-10-29-21/h2-7,9,11-13,25H,8,10,14H2,1H3,(H,24,26)
InChIKeyKSZJBPIKOWFHCS-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.06
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139390967) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139390967
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H21N3O4S/c1-15-4-5-18(22(26)24-14-16-3-2-9-23-13-16)12-20(15)25-30(27,28)19-6-7-21-17(11-19)8-10-29-21/h2-7,9,11-13,25H,8,10,14H2,1H3,(H,24,26)
InChIKeyKSZJBPIKOWFHCS-UHFFFAOYSA-N
XLogP3.06
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 139390967) is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KSZJBPIKOWFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-4-5-18(22(26)24-14-16-3-2-9-23-13-16)12-20(15)25-30(27,28)19-6-7-21-17(11-19)8-10-29-21/h2-7,9,11-13,25H,8,10,14H2,1H3,(H,24,26).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 423.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139390967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).