N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide

C14H12FN3O2S — CID 107334284

IUPACN-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-7-12(17)9-13(8-11)18-21(19,20)14-3-1-10(2-4-14)5-6-16/h1-4,7-9,18H,5,17H2
InChIKeyFJNLMLJRVIVORA-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.27
Rot. Bonds4

About N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide

N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 107334284) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID107334284
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC NameN-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-7-12(17)9-13(8-11)18-21(19,20)14-3-1-10(2-4-14)5-6-16/h1-4,7-9,18H,5,17H2
InChIKeyFJNLMLJRVIVORA-UHFFFAOYSA-N
XLogP2.27
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
N-(5-amino-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185246
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 79203393
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
N-(3,5-difluorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 60822038
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide (CID 107334284) is N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)Nc2cc(N)cc(F)c2)cc1.
What is the InChIKey of N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is FJNLMLJRVIVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-11-7-12(17)9-13(8-11)18-21(19,20)14-3-1-10(2-4-14)5-6-16/h1-4,7-9,18H,5,17H2.
What are the key properties of N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide?
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 107334284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).