2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H18FN5O6S — CID 47075567

IUPAC2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C16H18FN5O6S/c1-11-9-14(19-28-11)18-15(23)10-20-5-7-21(8-6-20)29(26,27)16-12(17)3-2-4-13(16)22(24)25/h2-4,9H,5-8,10H2,1H3,(H,18,19,23)
InChIKeyXMZFMSUBGJVUHS-UHFFFAOYSA-N
MW427.41 g/mol
LogP0.98
Rot. Bonds6

About 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 47075567) has the molecular formula C16H18FN5O6S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID47075567
Molecular FormulaC16H18FN5O6S
Molecular Weight427.41 g/mol
Exact Mass427.10
IUPAC Name2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C16H18FN5O6S/c1-11-9-14(19-28-11)18-15(23)10-20-5-7-21(8-6-20)29(26,27)16-12(17)3-2-4-13(16)22(24)25/h2-4,9H,5-8,10H2,1H3,(H,18,19,23)
InChIKeyXMZFMSUBGJVUHS-UHFFFAOYSA-N
XLogP0.98
TPSA138.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
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

2-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55627407
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55975422
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
N-(3-methyl-1,2-oxazol-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 16596717
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9023338
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 42999200
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 36855004
2-(4-benzoylpiperazin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9223107
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(2-nitrophenyl)piperazin-1-yl]propanamide
CID 38065563
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 26383061

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 47075567) is 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])CC2)no1.
What is the InChIKey of 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is XMZFMSUBGJVUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O6S/c1-11-9-14(19-28-11)18-15(23)10-20-5-7-21(8-6-20)29(26,27)16-12(17)3-2-4-13(16)22(24)25/h2-4,9H,5-8,10H2,1H3,(H,18,19,23).
What are the key properties of 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 427.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 47075567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).