N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

C21H17ClN2O5S — CID 166214643

IUPACN-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=S(=O)(c1cc(Cl)cc2c1OCC2)N(Cc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17ClN2O5S/c22-16-8-15-5-7-27-21(15)20(9-16)30(25,26)24(12-14-2-1-6-23-11-14)17-3-4-18-19(10-17)29-13-28-18/h1-4,6,8-11H,5,7,12-13H2
InChIKeyIYCMNKRYYDTGMD-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.79
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 166214643) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID166214643
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=S(=O)(c1cc(Cl)cc2c1OCC2)N(Cc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17ClN2O5S/c22-16-8-15-5-7-27-21(15)20(9-16)30(25,26)24(12-14-2-1-6-23-11-14)17-3-4-18-19(10-17)29-13-28-18/h1-4,6,8-11H,5,7,12-13H2
InChIKeyIYCMNKRYYDTGMD-UHFFFAOYSA-N
XLogP3.79
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 166214643) is N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is O=S(=O)(c1cc(Cl)cc2c1OCC2)N(Cc1cccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is IYCMNKRYYDTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c22-16-8-15-5-7-27-21(15)20(9-16)30(25,26)24(12-14-2-1-6-23-11-14)17-3-4-18-19(10-17)29-13-28-18/h1-4,6,8-11H,5,7,12-13H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 444.90 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 166214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).