3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide

C11H15N3O3S — CID 61138706

IUPAC3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C11H15N3O3S/c1-2-14(7-3-6-12)18(16,17)9-4-5-11(15)10(13)8-9/h4-5,8,15H,2-3,7,13H2,1H3
InChIKeyPNVHGRJOXMLVIU-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.90
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide (PubChem CID 61138706) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
PubChem CID61138706
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C11H15N3O3S/c1-2-14(7-3-6-12)18(16,17)9-4-5-11(15)10(13)8-9/h4-5,8,15H,2-3,7,13H2,1H3
InChIKeyPNVHGRJOXMLVIU-UHFFFAOYSA-N
XLogP0.90
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 61138899
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
3-amino-N-cyclopropyl-N-ethyl-4-hydroxybenzenesulfonamide
CID 43263873
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide (CID 61138706) is 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide?
The InChIKey is PNVHGRJOXMLVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-2-14(7-3-6-12)18(16,17)9-4-5-11(15)10(13)8-9/h4-5,8,15H,2-3,7,13H2,1H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide has a molecular weight of 269.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 61138706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).