2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

C17H19FN4O5S — CID 55937443

IUPAC2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O5S/c1-11(2)16(21-28(26,27)15-10-6-3-7-12(15)18)17(23)20-19-13-8-4-5-9-14(13)22(24)25/h3-11,16,19,21H,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyQVZOODRUEPVDEE-INIZCTEOSA-N
MW410.43 g/mol
LogP2.18
Rot. Bonds8

About 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55937443) has the molecular formula C17H19FN4O5S and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55937443
Molecular FormulaC17H19FN4O5S
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O5S/c1-11(2)16(21-28(26,27)15-10-6-3-7-12(15)18)17(23)20-19-13-8-4-5-9-14(13)22(24)25/h3-11,16,19,21H,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyQVZOODRUEPVDEE-INIZCTEOSA-N
XLogP2.18
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
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

3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 2891907
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 25046640
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 55937923
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 16963198
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (CID 55937443) is 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is QVZOODRUEPVDEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19FN4O5S/c1-11(2)16(21-28(26,27)15-10-6-3-7-12(15)18)17(23)20-19-13-8-4-5-9-14(13)22(24)25/h3-11,16,19,21H,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 410.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55937443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).