N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide

C20H27FN4O5S — CID 143730600

IUPACN-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
SMILESCCCCNS(=O)c1cccc([N+](=O)[O-])c1.Cc1cc(NCC(=O)NO)cc(C)c1F
InChIInChI=1S/C10H13FN2O2.C10H14N2O3S/c1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15;1-2-3-7-11-16(15)10-6-4-5-9(8-10)12(13)14/h3-4,12,15H,5H2,1-2H3,(H,13,14);4-6,8,11H,2-3,7H2,1H3
InChIKeyQFZUSVBTEFVFIT-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.37
Rot. Bonds9

About N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide

N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide (PubChem CID 143730600) has the molecular formula C20H27FN4O5S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide.

Molecular Properties

Compound NameN-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
PubChem CID143730600
Molecular FormulaC20H27FN4O5S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC NameN-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
SMILESCCCCNS(=O)c1cccc([N+](=O)[O-])c1.Cc1cc(NCC(=O)NO)cc(C)c1F
InChIInChI=1S/C10H13FN2O2.C10H14N2O3S/c1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15;1-2-3-7-11-16(15)10-6-4-5-9(8-10)12(13)14/h3-4,12,15H,5H2,1-2H3,(H,13,14);4-6,8,11H,2-3,7H2,1H3
InChIKeyQFZUSVBTEFVFIT-UHFFFAOYSA-N
XLogP3.37
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(3-nitroanilino)acetamide
CID 8933282
N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
CID 129082384
butan-1-amine;2-(4-fluoro-3-methylanilino)-N-hydroxyacetamide
CID 143730587
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
CID 9274168
1-(3-nitroanilino)propan-2-one
CID 141021170
3-(3-nitroanilino)propan-1-ol
CID 13409919
2-(3-nitroanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 9345460
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
CID 80788196
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(3-nitrophenyl)acetamide
CID 9100299

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The IUPAC name of N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide (CID 143730600) is N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide.
What is the SMILES notation for N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The canonical SMILES for N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide is CCCCNS(=O)c1cccc([N+](=O)[O-])c1.Cc1cc(NCC(=O)NO)cc(C)c1F.
What is the InChIKey of N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The InChIKey is QFZUSVBTEFVFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2.C10H14N2O3S/c1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15;1-2-3-7-11-16(15)10-6-4-5-9(8-10)12(13)14/h3-4,12,15H,5H2,1-2H3,(H,13,14);4-6,8,11H,2-3,7H2,1H3.
What are the key properties of N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide has a molecular weight of 454.52 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide is sourced from PubChem (CID 143730600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).