3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

C18H19ClN3O4S+ — CID 2086252

IUPAC3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-22-16-3-1-2-4-17(16)26-18(22)23/h1-8H,9-13H2/p+1
InChIKeyUENIHZXIJFVVGD-UHFFFAOYSA-O
MW408.89 g/mol
LogP0.79
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 2086252) has the molecular formula C18H19ClN3O4S+ and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID2086252
Molecular FormulaC18H19ClN3O4S+
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-22-16-3-1-2-4-17(16)26-18(22)23/h1-8H,9-13H2/p+1
InChIKeyUENIHZXIJFVVGD-UHFFFAOYSA-O
XLogP0.79
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 134029220
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42911287
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959
3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 27074799

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one (CID 2086252) is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is UENIHZXIJFVVGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O4S/c19-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-22-16-3-1-2-4-17(16)26-18(22)23/h1-8H,9-13H2/p+1.
What are the key properties of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 408.89 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).