N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C21H25FN4O5S — CID 55430511

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O5S/c1-15-3-8-19(26(28)29)13-20(15)32(30,31)25-11-9-24(10-12-25)16(2)21(27)23-14-17-4-6-18(22)7-5-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyLEIWWWRDSJNESZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.05
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 55430511) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID55430511
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O5S/c1-15-3-8-19(26(28)29)13-20(15)32(30,31)25-11-9-24(10-12-25)16(2)21(27)23-14-17-4-6-18(22)7-5-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyLEIWWWRDSJNESZ-UHFFFAOYSA-N
XLogP2.05
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.05
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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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46674705
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46559984
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 33304873
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55526128
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
(2S)-N-ethyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8688391

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 55430511) is N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is LEIWWWRDSJNESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-15-3-8-19(26(28)29)13-20(15)32(30,31)25-11-9-24(10-12-25)16(2)21(27)23-14-17-4-6-18(22)7-5-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 464.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 55430511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).