N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C20H21ClN2O6S — CID 2236092

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O6S/c21-16-10-15(30(25,26)23-7-1-2-8-23)4-6-17(16)27-12-20(24)22-11-14-3-5-18-19(9-14)29-13-28-18/h3-6,9-10H,1-2,7-8,11-13H2,(H,22,24)
InChIKeyBMOBXZFTPHBPRO-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.55
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 2236092) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID2236092
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O6S/c21-16-10-15(30(25,26)23-7-1-2-8-23)4-6-17(16)27-12-20(24)22-11-14-3-5-18-19(9-14)29-13-28-18/h3-6,9-10H,1-2,7-8,11-13H2,(H,22,24)
InChIKeyBMOBXZFTPHBPRO-UHFFFAOYSA-N
XLogP2.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 2236092) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is BMOBXZFTPHBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-16-10-15(30(25,26)23-7-1-2-8-23)4-6-17(16)27-12-20(24)22-11-14-3-5-18-19(9-14)29-13-28-18/h3-6,9-10H,1-2,7-8,11-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 452.92 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 2236092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).