N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C20H23FN4O5S — CID 46560016

IUPACN-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN4O5S/c1-15-5-6-18(25(27)28)14-19(15)31(29,30)24-11-9-23(10-12-24)8-7-20(26)22-17-4-2-3-16(21)13-17/h2-6,13-14H,7-12H2,1H3,(H,22,26)
InChIKeyIAYPDZYNRXRTHC-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.38
Rot. Bonds7

About N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46560016) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46560016
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC NameN-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN4O5S/c1-15-5-6-18(25(27)28)14-19(15)31(29,30)24-11-9-23(10-12-24)8-7-20(26)22-17-4-2-3-16(21)13-17/h2-6,13-14H,7-12H2,1H3,(H,22,26)
InChIKeyIAYPDZYNRXRTHC-UHFFFAOYSA-N
XLogP2.38
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.38
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

N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 42997762
N-cyclohexyl-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560014
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
N-(3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)propanamide
CID 33363762
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15993096
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46559984
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
3-[4-(dimethylamino)-4-methylpiperidin-1-yl]-N-(3-fluorophenyl)propanamide
CID 126830524
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
3-fluoro-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 56922332
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46560016) is N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is IAYPDZYNRXRTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-15-5-6-18(25(27)28)14-19(15)31(29,30)24-11-9-23(10-12-24)8-7-20(26)22-17-4-2-3-16(21)13-17/h2-6,13-14H,7-12H2,1H3,(H,22,26).
What are the key properties of N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 450.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46560016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).