3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one

C19H16F2N4O7S — CID 55389656

IUPAC3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H16F2N4O7S/c20-12-1-3-14(21)17(9-12)33(30,31)23-7-5-22(6-8-23)18(26)11-24-15-4-2-13(25(28)29)10-16(15)32-19(24)27/h1-4,9-10H,5-8,11H2
InChIKeyBGBZZKBLGIPPTD-UHFFFAOYSA-N
MW482.42 g/mol
LogP1.31
Rot. Bonds5

About 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one

3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 55389656) has the molecular formula C19H16F2N4O7S and a molecular weight of 482.42 g/mol. Its IUPAC name is 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID55389656
Molecular FormulaC19H16F2N4O7S
Molecular Weight482.42 g/mol
Exact Mass482.07
IUPAC Name3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H16F2N4O7S/c20-12-1-3-14(21)17(9-12)33(30,31)23-7-5-22(6-8-23)18(26)11-24-15-4-2-13(25(28)29)10-16(15)32-19(24)27/h1-4,9-10H,5-8,11H2
InChIKeyBGBZZKBLGIPPTD-UHFFFAOYSA-N
XLogP1.31
TPSA135.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60529412
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364480
6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259809
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one (CID 55389656) is 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is BGBZZKBLGIPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O7S/c20-12-1-3-14(21)17(9-12)33(30,31)23-7-5-22(6-8-23)18(26)11-24-15-4-2-13(25(28)29)10-16(15)32-19(24)27/h1-4,9-10H,5-8,11H2.
What are the key properties of 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one?
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 482.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 55389656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).