3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide

C16H22N4O4S — CID 51121166

IUPAC3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c1
InChIInChI=1S/C16H22N4O4S/c1-2-6-18-16(22)13-4-3-5-14(11-13)25(23,24)20-9-7-19(8-10-20)12-15(17)21/h2-5,11H,1,6-10,12H2,(H2,17,21)(H,18,22)
InChIKeyXUHNFOUEGZOJDC-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.61
Rot. Bonds7

About 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide

3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide (PubChem CID 51121166) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
PubChem CID51121166
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c1
InChIInChI=1S/C16H22N4O4S/c1-2-6-18-16(22)13-4-3-5-14(11-13)25(23,24)20-9-7-19(8-10-20)12-15(17)21/h2-5,11H,1,6-10,12H2,(H2,17,21)(H,18,22)
InChIKeyXUHNFOUEGZOJDC-UHFFFAOYSA-N
XLogP-0.61
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 55915923
3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
CID 55871159
3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 86892603
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
CID 120766363
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 55907476
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylacetamide
CID 4828148
N-prop-2-enyl-3-[(3R)-3-propoxypiperidin-1-yl]sulfonylbenzamide
CID 95163333

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide (CID 51121166) is 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is XUHNFOUEGZOJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-2-6-18-16(22)13-4-3-5-14(11-13)25(23,24)20-9-7-19(8-10-20)12-15(17)21/h2-5,11H,1,6-10,12H2,(H2,17,21)(H,18,22).
What are the key properties of 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 366.44 g/mol, XLogP of -0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 51121166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).