2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone

C22H26ClN3O4S — CID 2972528

IUPAC2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O4S/c23-20-16-19(31(28,29)26-10-4-5-11-26)8-9-21(20)30-17-22(27)25-14-12-24(13-15-25)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyWVHNBCMSLPMEJC-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.85
Rot. Bonds6

About 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone

2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2972528) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2972528
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O4S/c23-20-16-19(31(28,29)26-10-4-5-11-26)8-9-21(20)30-17-22(27)25-14-12-24(13-15-25)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyWVHNBCMSLPMEJC-UHFFFAOYSA-N
XLogP2.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone (CID 2972528) is 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is WVHNBCMSLPMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c23-20-16-19(31(28,29)26-10-4-5-11-26)8-9-21(20)30-17-22(27)25-14-12-24(13-15-25)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2.
What are the key properties of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 463.99 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2972528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).