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

C19H19ClN2O6S — CID 1252334

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O6S/c20-15-10-14(29(24,25)22-7-1-2-8-22)4-6-16(15)26-11-19(23)21-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,1-2,7-8,11-12H2,(H,21,23)
InChIKeyDWMGVUNMPCGNRD-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.87
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 1252334) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID1252334
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O6S/c20-15-10-14(29(24,25)22-7-1-2-8-22)4-6-16(15)26-11-19(23)21-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,1-2,7-8,11-12H2,(H,21,23)
InChIKeyDWMGVUNMPCGNRD-UHFFFAOYSA-N
XLogP2.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.87
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-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 1252334) is N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is DWMGVUNMPCGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c20-15-10-14(29(24,25)22-7-1-2-8-22)4-6-16(15)26-11-19(23)21-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,1-2,7-8,11-12H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 438.89 g/mol, XLogP of 2.87, 6 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-yl)-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 1252334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).