2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide

C21H25ClN2O3S — CID 76863114

IUPAC2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)C=Cc1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C21H25ClN2O3S/c1-27-21-7-3-2-6-19(21)20(24-13-4-5-14-24)16-23-28(25,26)15-12-17-8-10-18(22)11-9-17/h2-3,6-12,15,20,23H,4-5,13-14,16H2,1H3
InChIKeyASYXSKVBHLKALE-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.08
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide

2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide (PubChem CID 76863114) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide
PubChem CID76863114
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)C=Cc1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C21H25ClN2O3S/c1-27-21-7-3-2-6-19(21)20(24-13-4-5-14-24)16-23-28(25,26)15-12-17-8-10-18(22)11-9-17/h2-3,6-12,15,20,23H,4-5,13-14,16H2,1H3
InChIKeyASYXSKVBHLKALE-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide (CID 76863114) is 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide is COc1ccccc1C(CNS(=O)(=O)C=Cc1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide?
The InChIKey is ASYXSKVBHLKALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-27-21-7-3-2-6-19(21)20(24-13-4-5-14-24)16-23-28(25,26)15-12-17-8-10-18(22)11-9-17/h2-3,6-12,15,20,23H,4-5,13-14,16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide?
2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide has a molecular weight of 420.96 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]ethenesulfonamide is sourced from PubChem (CID 76863114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).