(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

C18H25N3O5S — CID 55559615

IUPAC(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCCC(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1
InChIInChI=1S/C18H25N3O5S/c1-2-20-9-4-6-15(12-20)26-18(23)14-5-3-7-16(11-14)27(24,25)21-10-8-19-17(22)13-21/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,19,22)
InChIKeyGWAJXJJVDPSNLC-UHFFFAOYSA-N
MW395.48 g/mol
LogP0.45
Rot. Bonds5

About (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (PubChem CID 55559615) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
PubChem CID55559615
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCCC(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1
InChIInChI=1S/C18H25N3O5S/c1-2-20-9-4-6-15(12-20)26-18(23)14-5-3-7-16(11-14)27(24,25)21-10-8-19-17(22)13-21/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,19,22)
InChIKeyGWAJXJJVDPSNLC-UHFFFAOYSA-N
XLogP0.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42904771
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
4-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 42947283
4-[3-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 119469574
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[2-(aminomethyl)cyclopentyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119604999
4-[3-[2-(2-aminoethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 167802193
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55594894
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (CID 55559615) is (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is CCN1CCCC(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The InChIKey is GWAJXJJVDPSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-20-9-4-6-15(12-20)26-18(23)14-5-3-7-16(11-14)27(24,25)21-10-8-19-17(22)13-21/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,19,22).
What are the key properties of (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate has a molecular weight of 395.48 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55559615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).