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

C18H21N3O3S — CID 133317459

IUPAC3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
SMILESCC(C)c1ccc(OCCNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(2)14-3-5-16(6-4-14)24-10-9-21-18-8-7-17(25(20,22)23)11-15(18)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyNUFJMVPUNLVVTR-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.82
Rot. Bonds7

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

3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide (PubChem CID 133317459) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
PubChem CID133317459
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
SMILESCC(C)c1ccc(OCCNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(2)14-3-5-16(6-4-14)24-10-9-21-18-8-7-17(25(20,22)23)11-15(18)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyNUFJMVPUNLVVTR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133322160
3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
CID 133353575
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
CID 133310187
4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
CID 68803331
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
CID 71871110
3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
CID 71996747
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
2-(2-cyano-4-sulfamoylanilino)-N-propylacetamide
CID 133383062
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
CID 133316872
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide (CID 133317459) is 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide is CC(C)c1ccc(OCCNc2ccc(S(N)(=O)=O)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
The InChIKey is NUFJMVPUNLVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(2)14-3-5-16(6-4-14)24-10-9-21-18-8-7-17(25(20,22)23)11-15(18)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-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide?
3-cyano-4-[2-(4-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-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide is sourced from PubChem (CID 133317459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).