1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide

C10H9F2N3O4S — CID 107857437

IUPAC1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2N3O4S/c1-2-7(5-13)20(18,19)14-10-8(12)3-6(11)4-9(10)15(16)17/h3-4,7,14H,2H2,1H3
InChIKeyODPWIWABGXRBJZ-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.92
Rot. Bonds5

About 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide

1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide (PubChem CID 107857437) has the molecular formula C10H9F2N3O4S and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
PubChem CID107857437
Molecular FormulaC10H9F2N3O4S
Molecular Weight305.26 g/mol
Exact Mass305.03
IUPAC Name1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2N3O4S/c1-2-7(5-13)20(18,19)14-10-8(12)3-6(11)4-9(10)15(16)17/h3-4,7,14H,2H2,1H3
InChIKeyODPWIWABGXRBJZ-UHFFFAOYSA-N
XLogP1.92
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
CID 107857531
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
2-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
N-(2,4-difluoro-6-nitrophenyl)-2-(propylamino)acetamide
CID 81310098

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide (CID 107857437) is 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide?
The InChIKey is ODPWIWABGXRBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O4S/c1-2-7(5-13)20(18,19)14-10-8(12)3-6(11)4-9(10)15(16)17/h3-4,7,14H,2H2,1H3.
What are the key properties of 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide?
1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide has a molecular weight of 305.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide is sourced from PubChem (CID 107857437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).