1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide

C19H19ClN2O5S — CID 649844

IUPAC1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5S/c20-13-3-6-15(7-4-13)28(24,25)22-9-1-2-16(22)19(23)21-14-5-8-17-18(12-14)27-11-10-26-17/h3-8,12,16H,1-2,9-11H2,(H,21,23)
InChIKeyCOLRSTOETLURIS-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide (PubChem CID 649844) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
PubChem CID649844
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5S/c20-13-3-6-15(7-4-13)28(24,25)22-9-1-2-16(22)19(23)21-14-5-8-17-18(12-14)27-11-10-26-17/h3-8,12,16H,1-2,9-11H2,(H,21,23)
InChIKeyCOLRSTOETLURIS-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide (CID 649844) is 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is COLRSTOETLURIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-13-3-6-15(7-4-13)28(24,25)22-9-1-2-16(22)19(23)21-14-5-8-17-18(12-14)27-11-10-26-17/h3-8,12,16H,1-2,9-11H2,(H,21,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 649844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).