1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone

C20H23ClFN3O3S2 — CID 26648870

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone
SMILESC=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Cc1cccs1
InChIInChI=1S/C20H23ClFN3O3S2/c1-2-7-23(14-16-4-3-12-29-16)15-20(26)24-8-10-25(11-9-24)30(27,28)17-5-6-19(22)18(21)13-17/h2-6,12-13H,1,7-11,14-15H2
InChIKeyPMCKKTLZPDUBDG-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.06
Rot. Bonds8

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 26648870) has the molecular formula C20H23ClFN3O3S2 and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone
PubChem CID26648870
Molecular FormulaC20H23ClFN3O3S2
Molecular Weight472.01 g/mol
Exact Mass471.09
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone
SMILESC=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Cc1cccs1
InChIInChI=1S/C20H23ClFN3O3S2/c1-2-7-23(14-16-4-3-12-29-16)15-20(26)24-8-10-25(11-9-24)30(27,28)17-5-6-19(22)18(21)13-17/h2-6,12-13H,1,7-11,14-15H2
InChIKeyPMCKKTLZPDUBDG-UHFFFAOYSA-N
XLogP3.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N1-{2-[(4-chlorophenyl)sulfonyl]ethyl}-N1-(2-thienylmethyl)acetamide
CID 2820311
3-(4-Chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2094713
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16325898
1-[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 24687442
[4-(Benzenesulfonyl)piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 1246600
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 16329435
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 24979210
2-[(2-chlorophenyl)sulfonyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 7509947
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 24979472
2-((5-Chlorothiophen-2-yl)sulfonyl)-1-(4-(4-fluorophenyl)piperazin-1-yl)ethanone
CID 42100203
1-{[(5-Chloro-2-thienyl)sulfonyl]acetyl}-4-(2-fluorophenyl)piperazine
CID 42100204
(5-chloro-2-thienyl)[(S)-3-(p-fluorophenylsulfonyl)-1-piperidyl]methanone
CID 99903324

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone (CID 26648870) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone is C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Cc1cccs1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is PMCKKTLZPDUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S2/c1-2-7-23(14-16-4-3-12-29-16)15-20(26)24-8-10-25(11-9-24)30(27,28)17-5-6-19(22)18(21)13-17/h2-6,12-13H,1,7-11,14-15H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 472.01 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 26648870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).