N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide

C14H12FN3O2S — CID 115912283

IUPACN-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide
SMILESCc1ccc(N)c(NS(=O)(=O)c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3O2S/c1-9-2-5-13(17)14(6-9)18-21(19,20)11-3-4-12(15)10(7-11)8-16/h2-7,18H,17H2,1H3
InChIKeyCXPJTZSMICOYSU-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.39
Rot. Bonds3

About N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide

N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide (PubChem CID 115912283) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide
PubChem CID115912283
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC NameN-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide
SMILESCc1ccc(N)c(NS(=O)(=O)c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3O2S/c1-9-2-5-13(17)14(6-9)18-21(19,20)11-3-4-12(15)10(7-11)8-16/h2-7,18H,17H2,1H3
InChIKeyCXPJTZSMICOYSU-UHFFFAOYSA-N
XLogP2.39
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.39
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

3-cyano-N-(2,3-difluorophenyl)-4-fluorobenzenesulfonamide
CID 63235820
N-(2-bromophenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 63236123
4-amino-N-(3-cyano-4-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845927
3-cyano-N-(2,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 63235815
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
3-amino-4-bromo-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 115328714
4-amino-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 28968050
N-(2-chloro-4-fluorophenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 63235952
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
4-amino-3-chloro-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 115329584
N-(2-amino-5-methylphenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605096
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide?
The IUPAC name of N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide (CID 115912283) is N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide is Cc1ccc(N)c(NS(=O)(=O)c2ccc(F)c(C#N)c2)c1.
What is the InChIKey of N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide?
The InChIKey is CXPJTZSMICOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-9-2-5-13(17)14(6-9)18-21(19,20)11-3-4-12(15)10(7-11)8-16/h2-7,18H,17H2,1H3.
What are the key properties of N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide?
N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide is sourced from PubChem (CID 115912283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).