2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C16H19ClN2O5S — CID 46518940

IUPAC2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESC=C(Cl)COC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C16H19ClN2O5S/c1-12(17)11-24-16(21)14-3-5-15(6-4-14)25(22,23)19-9-7-18(8-10-19)13(2)20/h3-6H,1,7-11H2,2H3
InChIKeyOALDRCDVVUOAMJ-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.45
Rot. Bonds5

About 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 46518940) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID46518940
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESC=C(Cl)COC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C16H19ClN2O5S/c1-12(17)11-24-16(21)14-3-5-15(6-4-14)25(22,23)19-9-7-18(8-10-19)13(2)20/h3-6H,1,7-11H2,2H3
InChIKeyOALDRCDVVUOAMJ-UHFFFAOYSA-N
XLogP1.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536796
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081

Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 46518940) is 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is C=C(Cl)COC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is OALDRCDVVUOAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-12(17)11-24-16(21)14-3-5-15(6-4-14)25(22,23)19-9-7-18(8-10-19)13(2)20/h3-6H,1,7-11H2,2H3.
What are the key properties of 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 386.86 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46518940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).