3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride

C14H20FN3O5S2 — CID 166407090

IUPAC3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride
SMILESCCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1
InChIInChI=1S/C14H20FN3O5S2/c1-2-16-14(19)11-17-6-8-18(9-7-17)25(22,23)13-5-3-4-12(10-13)24(15,20)21/h3-5,10H,2,6-9,11H2,1H3,(H,16,19)
InChIKeyNALMJWVDMQLLNW-UHFFFAOYSA-N
MW393.46 g/mol
LogP-0.21
Rot. Bonds6

About 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride

3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride (PubChem CID 166407090) has the molecular formula C14H20FN3O5S2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride
PubChem CID166407090
Molecular FormulaC14H20FN3O5S2
Molecular Weight393.46 g/mol
Exact Mass393.08
IUPAC Name3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride
SMILESCCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1
InChIInChI=1S/C14H20FN3O5S2/c1-2-16-14(19)11-17-6-8-18(9-7-17)25(22,23)13-5-3-4-12(10-13)24(15,20)21/h3-5,10H,2,6-9,11H2,1H3,(H,16,19)
InChIKeyNALMJWVDMQLLNW-UHFFFAOYSA-N
XLogP-0.21
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
N-ethyl-2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]acetamide
CID 8692331
N-butyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023316
N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 60539728
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-ethyl-2-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]acetamide
CID 8687545
2-[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-N-ethylacetamide
CID 30872696
N-[(2-chlorophenyl)methyl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27217730
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 31372732
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride (CID 166407090) is 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride is CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1.
What is the InChIKey of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride?
The InChIKey is NALMJWVDMQLLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5S2/c1-2-16-14(19)11-17-6-8-18(9-7-17)25(22,23)13-5-3-4-12(10-13)24(15,20)21/h3-5,10H,2,6-9,11H2,1H3,(H,16,19).
What are the key properties of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride?
3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride has a molecular weight of 393.46 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 166407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).