1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one

C20H23ClN2O4S — CID 132667026

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O4S/c1-2-19(27-17-10-8-16(21)9-11-17)20(24)22-12-14-23(15-13-22)28(25,26)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3
InChIKeyIKCWPZRJCBGTQJ-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.03
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one (PubChem CID 132667026) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
PubChem CID132667026
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O4S/c1-2-19(27-17-10-8-16(21)9-11-17)20(24)22-12-14-23(15-13-22)28(25,26)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3
InChIKeyIKCWPZRJCBGTQJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92675803
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92677927
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 46771493
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
CID 9172627
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one (CID 132667026) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one is CCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one?
The InChIKey is IKCWPZRJCBGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-19(27-17-10-8-16(21)9-11-17)20(24)22-12-14-23(15-13-22)28(25,26)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one has a molecular weight of 422.93 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one is sourced from PubChem (CID 132667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).