(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

C18H28N3O4S+ — CID 9493105

IUPAC(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-10-19-18(22)15(3)20-11-13-21(14-12-20)26(23,24)17-8-6-16(7-9-17)25-5-2/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,19,22)/p+1/t15-/m1/s1
InChIKeyBLOGIIPAJVRZNG-OAHLLOKOSA-O
MW382.51 g/mol
LogP-0.33
Rot. Bonds8

About (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (PubChem CID 9493105) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
PubChem CID9493105
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-10-19-18(22)15(3)20-11-13-21(14-12-20)26(23,24)17-8-6-16(7-9-17)25-5-2/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,19,22)/p+1/t15-/m1/s1
InChIKeyBLOGIIPAJVRZNG-OAHLLOKOSA-O
XLogP-0.33
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493018
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493110
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493299
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512474
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8746920
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (CID 9493105) is (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The InChIKey is BLOGIIPAJVRZNG-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-4-10-19-18(22)15(3)20-11-13-21(14-12-20)26(23,24)17-8-6-16(7-9-17)25-5-2/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,19,22)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide has a molecular weight of 382.51 g/mol, XLogP of -0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 9493105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).