6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C20H20F3N3O6S — CID 172896135

IUPAC6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3Cc3ccccc3)cc2o1
InChIInChI=1S/C18H19N3O4S.C2HF3O2/c22-18-20-16-7-6-15(11-17(16)25-18)26(23,24)21-9-8-19-12-14(21)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,11,14,19H,8-10,12H2,(H,20,22);(H,6,7)
InChIKeyBAPAXFIYEQBRGJ-UHFFFAOYSA-N
MW487.46 g/mol
LogP1.96
Rot. Bonds4

About 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 172896135) has the molecular formula C20H20F3N3O6S and a molecular weight of 487.46 g/mol. Its IUPAC name is 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID172896135
Molecular FormulaC20H20F3N3O6S
Molecular Weight487.46 g/mol
Exact Mass487.10
IUPAC Name6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3Cc3ccccc3)cc2o1
InChIInChI=1S/C18H19N3O4S.C2HF3O2/c22-18-20-16-7-6-15(11-17(16)25-18)26(23,24)21-9-8-19-12-14(21)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,11,14,19H,8-10,12H2,(H,20,22);(H,6,7)
InChIKeyBAPAXFIYEQBRGJ-UHFFFAOYSA-N
XLogP1.96
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110644647
2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 74955238
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126923225
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110285970
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062

Frequently Asked Questions

What is the IUPAC name of 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 172896135) is 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3Cc3ccccc3)cc2o1.
What is the InChIKey of 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BAPAXFIYEQBRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S.C2HF3O2/c22-18-20-16-7-6-15(11-17(16)25-18)26(23,24)21-9-8-19-12-14(21)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,11,14,19H,8-10,12H2,(H,20,22);(H,6,7).
What are the key properties of 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172896135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).