N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide

C14H12ClN3O2S — CID 79185250

IUPACN-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-13-9-11(17)3-6-14(13)18-21(19,20)12-4-1-10(2-5-12)7-8-16/h1-6,9,18H,7,17H2
InChIKeyAKWQELBFUCYQRS-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.79
Rot. Bonds4

About N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide

N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79185250) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID79185250
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-13-9-11(17)3-6-14(13)18-21(19,20)12-4-1-10(2-5-12)7-8-16/h1-6,9,18H,7,17H2
InChIKeyAKWQELBFUCYQRS-UHFFFAOYSA-N
XLogP2.79
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.79
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

N-(5-amino-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185246
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
N-(2-bromo-3-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 103479577
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001
N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
N-(4-amino-2-chlorophenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106604917
4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 79185670
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284
4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
CID 79185029
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
N-[5-cyano-2-(ethylamino)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 71852673
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide (CID 79185250) is N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)Nc2ccc(N)cc2Cl)cc1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is AKWQELBFUCYQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-13-9-11(17)3-6-14(13)18-21(19,20)12-4-1-10(2-5-12)7-8-16/h1-6,9,18H,7,17H2.
What are the key properties of N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide?
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79185250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).