6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

C17H15N3O5S — CID 110644647

IUPAC6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=C1NCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1c1ccccc1
InChIInChI=1S/C17H15N3O5S/c21-16-15(11-4-2-1-3-5-11)20(9-8-18-16)26(23,24)12-6-7-13-14(10-12)25-17(22)19-13/h1-7,10,15H,8-9H2,(H,18,21)(H,19,22)
InChIKeyIIZJFZZPIUMNLK-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.98
Rot. Bonds3

About 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110644647) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID110644647
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=C1NCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1c1ccccc1
InChIInChI=1S/C17H15N3O5S/c21-16-15(11-4-2-1-3-5-11)20(9-8-18-16)26(23,24)12-6-7-13-14(10-12)25-17(22)19-13/h1-7,10,15H,8-9H2,(H,18,21)(H,19,22)
InChIKeyIIZJFZZPIUMNLK-UHFFFAOYSA-N
XLogP0.98
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
3-phenyl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-2-one
CID 110644656
6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-3-phenylpiperazin-2-one
CID 110419970
6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 172896135
4-(2-chlorophenyl)sulfonyl-3-phenylpiperazin-2-one
CID 110419985
3-phenyl-4-thiophen-2-ylsulfonylpiperazin-2-one
CID 110419953
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
4-(3-chloro-4-methylphenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657640
4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657623
4-(5-ethylthiophen-2-yl)sulfonyl-3-phenylpiperazin-2-one
CID 110644637
4-(4-bromophenyl)sulfonyl-3-(3-chlorophenyl)piperazin-2-one
CID 110656893

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (CID 110644647) is 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is O=C1NCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1c1ccccc1.
What is the InChIKey of 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is IIZJFZZPIUMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c21-16-15(11-4-2-1-3-5-11)20(9-8-18-16)26(23,24)12-6-7-13-14(10-12)25-17(22)19-13/h1-7,10,15H,8-9H2,(H,18,21)(H,19,22).
What are the key properties of 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 373.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110644647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).