2-[(4-cyanophenyl)methylamino]ethanesulfonamide

C10H13N3O2S — CID 43551880

IUPAC2-[(4-cyanophenyl)methylamino]ethanesulfonamide
SMILESN#Cc1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C10H13N3O2S/c11-7-9-1-3-10(4-2-9)8-13-5-6-16(12,14)15/h1-4,13H,5-6,8H2,(H2,12,14,15)
InChIKeyMIVVBHVLCSIFFA-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.06
Rot. Bonds5

About 2-[(4-cyanophenyl)methylamino]ethanesulfonamide

2-[(4-cyanophenyl)methylamino]ethanesulfonamide (PubChem CID 43551880) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylamino]ethanesulfonamide
PubChem CID43551880
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-[(4-cyanophenyl)methylamino]ethanesulfonamide
SMILESN#Cc1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C10H13N3O2S/c11-7-9-1-3-10(4-2-9)8-13-5-6-16(12,14)15/h1-4,13H,5-6,8H2,(H2,12,14,15)
InChIKeyMIVVBHVLCSIFFA-UHFFFAOYSA-N
XLogP-0.06
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide
CID 43552018
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
2-(4-cyanophenoxy)-N-(2-sulfamoylethyl)acetamide
CID 43552443
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
2-[(5-cyano-2-pyridinyl)amino]ethanesulfonamide
CID 43552431
N-[(4-cyanophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79578689

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(4-cyanophenyl)methylamino]ethanesulfonamide (CID 43551880) is 2-[(4-cyanophenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylamino]ethanesulfonamide is N#Cc1ccc(CNCCS(N)(=O)=O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylamino]ethanesulfonamide?
The InChIKey is MIVVBHVLCSIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-7-9-1-3-10(4-2-9)8-13-5-6-16(12,14)15/h1-4,13H,5-6,8H2,(H2,12,14,15).
What are the key properties of 2-[(4-cyanophenyl)methylamino]ethanesulfonamide?
2-[(4-cyanophenyl)methylamino]ethanesulfonamide has a molecular weight of 239.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 43551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).