3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide

C15H15N3O2S — CID 62058676

IUPAC3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N
InChIInChI=1S/C15H15N3O2S/c1-11-2-7-14(10-15(11)17)21(19,20)18-13-5-3-12(4-6-13)8-9-16/h2-7,10,18H,8,17H2,1H3
InChIKeyZCQAXROAPZOALW-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.44
Rot. Bonds4

About 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide

3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 62058676) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID62058676
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N
InChIInChI=1S/C15H15N3O2S/c1-11-2-7-14(10-15(11)17)21(19,20)18-13-5-3-12(4-6-13)8-9-16/h2-7,10,18H,8,17H2,1H3
InChIKeyZCQAXROAPZOALW-UHFFFAOYSA-N
XLogP2.44
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.44
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-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185502
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
3-amino-4-methyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587481
3-amino-N-(3-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 61168279
3-amino-N-(3-iodophenyl)-4-methylbenzenesulfonamide
CID 43124457
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide (CID 62058676) is 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N.
What is the InChIKey of 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ZCQAXROAPZOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-11-2-7-14(10-15(11)17)21(19,20)18-13-5-3-12(4-6-13)8-9-16/h2-7,10,18H,8,17H2,1H3.
What are the key properties of 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide?
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 62058676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).