N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide

C10H10FN3O4S — CID 112705154

IUPACN-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O4S/c1-2-7(6-12)13-19(17,18)9-5-3-4-8(11)10(9)14(15)16/h3-5,7,13H,2H2,1H3
InChIKeyVMMDDBNMGXHKAQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.31
Rot. Bonds5

About N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide

N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 112705154) has the molecular formula C10H10FN3O4S and a molecular weight of 287.27 g/mol. Its IUPAC name is N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID112705154
Molecular FormulaC10H10FN3O4S
Molecular Weight287.27 g/mol
Exact Mass287.04
IUPAC NameN-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O4S/c1-2-7(6-12)13-19(17,18)9-5-3-4-8(11)10(9)14(15)16/h3-5,7,13H,2H2,1H3
InChIKeyVMMDDBNMGXHKAQ-UHFFFAOYSA-N
XLogP1.31
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.31
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

3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935102

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 112705154) is N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide is CCC(C#N)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is VMMDDBNMGXHKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4S/c1-2-7(6-12)13-19(17,18)9-5-3-4-8(11)10(9)14(15)16/h3-5,7,13H,2H2,1H3.
What are the key properties of N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 287.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112705154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).