4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

C19H22FN5O5S — CID 110497991

IUPAC4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H22FN5O5S/c1-2-17(22-31(29,30)16-6-3-14(20)4-7-16)19(26)24-11-9-23(10-12-24)18-8-5-15(13-21-18)25(27)28/h3-8,13,17,22H,2,9-12H2,1H3
InChIKeyZDGQRVXEWSAOCE-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.53
Rot. Bonds7

About 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 110497991) has the molecular formula C19H22FN5O5S and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID110497991
Molecular FormulaC19H22FN5O5S
Molecular Weight451.48 g/mol
Exact Mass451.13
IUPAC Name4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H22FN5O5S/c1-2-17(22-31(29,30)16-6-3-14(20)4-7-16)19(26)24-11-9-23(10-12-24)18-8-5-15(13-21-18)25(27)28/h3-8,13,17,22H,2,9-12H2,1H3
InChIKeyZDGQRVXEWSAOCE-UHFFFAOYSA-N
XLogP1.53
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 110497930
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 110497948
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 86878071
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 155168537
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 110497991) is 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is ZDGQRVXEWSAOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5S/c1-2-17(22-31(29,30)16-6-3-14(20)4-7-16)19(26)24-11-9-23(10-12-24)18-8-5-15(13-21-18)25(27)28/h3-8,13,17,22H,2,9-12H2,1H3.
What are the key properties of 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 451.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 110497991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).