2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone

C18H25ClN3O4S+ — CID 9114278

IUPAC2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C18H24ClN3O4S/c19-17-3-1-16(2-4-17)5-14-27(24,25)22-8-6-20(7-9-22)15-18(23)21-10-12-26-13-11-21/h1-5,14H,6-13,15H2/p+1/b14-5+
InChIKeyYRCUCFLRIIFGMW-LHHJGKSTSA-O
MW414.94 g/mol
LogP-0.30
Rot. Bonds5

About 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone

2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone (PubChem CID 9114278) has the molecular formula C18H25ClN3O4S+ and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
PubChem CID9114278
Molecular FormulaC18H25ClN3O4S+
Molecular Weight414.94 g/mol
Exact Mass414.12
IUPAC Name2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C18H24ClN3O4S/c19-17-3-1-16(2-4-17)5-14-27(24,25)22-8-6-20(7-9-22)15-18(23)21-10-12-26-13-11-21/h1-5,14H,6-13,15H2/p+1/b14-5+
InChIKeyYRCUCFLRIIFGMW-LHHJGKSTSA-O
XLogP-0.30
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone (CID 9114278) is 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone is O=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is YRCUCFLRIIFGMW-LHHJGKSTSA-O. The full InChI is InChI=1S/C18H24ClN3O4S/c19-17-3-1-16(2-4-17)5-14-27(24,25)22-8-6-20(7-9-22)15-18(23)21-10-12-26-13-11-21/h1-5,14H,6-13,15H2/p+1/b14-5+.
What are the key properties of 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone?
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 414.94 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 9114278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).