2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H19ClFN4O4S+ — CID 9117916

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C16H18ClFN4O4S/c1-11-8-15(20-26-11)19-16(23)10-21-4-6-22(7-5-21)27(24,25)12-2-3-14(18)13(17)9-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,23)/p+1
InChIKeyNBGVTXGXXICQTR-UHFFFAOYSA-O
MW417.87 g/mol
LogP0.30
Rot. Bonds5

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 9117916) has the molecular formula C16H19ClFN4O4S+ and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID9117916
Molecular FormulaC16H19ClFN4O4S+
Molecular Weight417.87 g/mol
Exact Mass417.08
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C16H18ClFN4O4S/c1-11-8-15(20-26-11)19-16(23)10-21-4-6-22(7-5-21)27(24,25)12-2-3-14(18)13(17)9-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,23)/p+1
InChIKeyNBGVTXGXXICQTR-UHFFFAOYSA-O
XLogP0.30
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 9117916) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)no1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is NBGVTXGXXICQTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClFN4O4S/c1-11-8-15(20-26-11)19-16(23)10-21-4-6-22(7-5-21)27(24,25)12-2-3-14(18)13(17)9-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,23)/p+1.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 417.87 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 9117916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).