3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide

C18H21N3O3S — CID 133322160

IUPAC3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCNc1ccc(S(N)(=O)=O)cc1C#N
InChIInChI=1S/C18H21N3O3S/c1-13(2)16-5-3-4-6-18(16)24-10-9-21-17-8-7-15(25(20,22)23)11-14(17)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyKOJPAPFLZNIJIU-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.82
Rot. Bonds7

About 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide

3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide (PubChem CID 133322160) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
PubChem CID133322160
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCNc1ccc(S(N)(=O)=O)cc1C#N
InChIInChI=1S/C18H21N3O3S/c1-13(2)16-5-3-4-6-18(16)24-10-9-21-17-8-7-15(25(20,22)23)11-14(17)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyKOJPAPFLZNIJIU-UHFFFAOYSA-N
XLogP2.82
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133317459
3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
CID 133353575
2-ethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54798096
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
CID 133310187
3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
CID 71996747
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
CID 71871110
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
CID 68803331
2-(2-cyano-4-sulfamoylanilino)-N-propylacetamide
CID 133383062
3-(2-propan-2-ylphenoxy)propylhydrazine
CID 94681406
4-(2-fluoroethoxy)-3-propan-2-ylbenzenesulfonamide
CID 80695433
4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide
CID 82914375

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide (CID 133322160) is 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide is CC(C)c1ccccc1OCCNc1ccc(S(N)(=O)=O)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The InChIKey is KOJPAPFLZNIJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(2)16-5-3-4-6-18(16)24-10-9-21-17-8-7-15(25(20,22)23)11-14(17)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide is sourced from PubChem (CID 133322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).