N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C21H25FN4O5S — CID 55351216

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O5S/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)32(30,31)20-5-3-2-4-19(20)26(28)29/h2-9,16H,10-15H2,1H3,(H,23,27)
InChIKeyAJSVKBLVAIKRSD-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.79
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 55351216) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID55351216
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O5S/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)32(30,31)20-5-3-2-4-19(20)26(28)29/h2-9,16H,10-15H2,1H3,(H,23,27)
InChIKeyAJSVKBLVAIKRSD-UHFFFAOYSA-N
XLogP1.79
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.79
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-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 55351216) is N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)NCCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is AJSVKBLVAIKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)32(30,31)20-5-3-2-4-19(20)26(28)29/h2-9,16H,10-15H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 464.52 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 55351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).