N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C22H27FN4O5S — CID 55464139

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O5S/c1-16(2)22(17-7-9-18(23)10-8-17)24-21(28)15-25-11-13-26(14-12-25)33(31,32)20-6-4-3-5-19(20)27(29)30/h3-10,16,22H,11-15H2,1-2H3,(H,24,28)
InChIKeyLLZVQUNYMUPPBI-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.55
Rot. Bonds8

About N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 55464139) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID55464139
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O5S/c1-16(2)22(17-7-9-18(23)10-8-17)24-21(28)15-25-11-13-26(14-12-25)33(31,32)20-6-4-3-5-19(20)27(29)30/h3-10,16,22H,11-15H2,1-2H3,(H,24,28)
InChIKeyLLZVQUNYMUPPBI-UHFFFAOYSA-N
XLogP2.55
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 55464139) is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is CC(C)C(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is LLZVQUNYMUPPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-16(2)22(17-7-9-18(23)10-8-17)24-21(28)15-25-11-13-26(14-12-25)33(31,32)20-6-4-3-5-19(20)27(29)30/h3-10,16,22H,11-15H2,1-2H3,(H,24,28).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 478.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 55464139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).