4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H19ClN2O5S — CID 2704617

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19ClN2O5S/c20-15-5-3-13(11-18(15)28(24,25)22-7-1-2-8-22)19(23)21-14-4-6-16-17(12-14)27-10-9-26-16/h3-6,11-12H,1-2,7-10H2,(H,21,23)
InChIKeyJSTQOAJJXFRAEP-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2704617) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2704617
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19ClN2O5S/c20-15-5-3-13(11-18(15)28(24,25)22-7-1-2-8-22)19(23)21-14-4-6-16-17(12-14)27-10-9-26-16/h3-6,11-12H,1-2,7-10H2,(H,21,23)
InChIKeyJSTQOAJJXFRAEP-UHFFFAOYSA-N
XLogP3.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 26070595
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41319699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylsulfamoyl)benzamide
CID 4320437
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686545
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2704617) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JSTQOAJJXFRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-15-5-3-13(11-18(15)28(24,25)22-7-1-2-8-22)19(23)21-14-4-6-16-17(12-14)27-10-9-26-16/h3-6,11-12H,1-2,7-10H2,(H,21,23).
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 422.89 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2704617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).