2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate

C19H21ClN2O4S — CID 15943858

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyABJDDMHGEKGLJE-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate (PubChem CID 15943858) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
PubChem CID15943858
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyABJDDMHGEKGLJE-UHFFFAOYSA-N
XLogP2.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
CID 70415758
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzoate
CID 1479958
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 55989089
1-(4-chlorophenyl)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2125400
1-(benzenesulfonyl)-4-[2-(2,4-dichlorophenyl)ethyl]piperazine
CID 113075244
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate (CID 15943858) is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate is O=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate?
The InChIKey is ABJDDMHGEKGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate?
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate has a molecular weight of 408.91 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 15943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).