1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone

C21H22Cl2N2O5S — CID 11620030

IUPAC1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O5S/c1-15(26)24-8-10-25(11-9-24)21(27)14-31(28,29)13-16-2-4-17(5-3-16)30-18-6-7-19(22)20(23)12-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNPKWDQUZPFDWJU-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.39
Rot. Bonds6

About 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone (PubChem CID 11620030) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone
PubChem CID11620030
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O5S/c1-15(26)24-8-10-25(11-9-24)21(27)14-31(28,29)13-16-2-4-17(5-3-16)30-18-6-7-19(22)20(23)12-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNPKWDQUZPFDWJU-UHFFFAOYSA-N
XLogP3.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzenesulfonamide
CID 112991971
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
CID 66573806
1,2-dichloro-4-[4-(chloromethyl)phenoxy]benzene
CID 63568031
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone
CID 11668471
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone (CID 11620030) is 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone is CC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone?
The InChIKey is NPKWDQUZPFDWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-15(26)24-8-10-25(11-9-24)21(27)14-31(28,29)13-16-2-4-17(5-3-16)30-18-6-7-19(22)20(23)12-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone has a molecular weight of 485.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfonyl]ethanone is sourced from PubChem (CID 11620030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).