4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide

C21H24N2O3S — CID 60522569

IUPAC4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1cc(C)cc(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-16-12-17(2)14-20(13-16)26-11-3-10-23(19-6-7-19)27(24,25)21-8-4-18(15-22)5-9-21/h4-5,8-9,12-14,19H,3,6-7,10-11H2,1-2H3
InChIKeyKEEGLDOTIYQPEJ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.80
Rot. Bonds8

About 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide

4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide (PubChem CID 60522569) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide
PubChem CID60522569
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1cc(C)cc(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-16-12-17(2)14-20(13-16)26-11-3-10-23(19-6-7-19)27(24,25)21-8-4-18(15-22)5-9-21/h4-5,8-9,12-14,19H,3,6-7,10-11H2,1-2H3
InChIKeyKEEGLDOTIYQPEJ-UHFFFAOYSA-N
XLogP3.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
CID 60522568
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 75477699
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
N-piperidin-4-yl-4-propoxy-N-propylbenzenesulfonamide
CID 119993786
4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
CID 47060007
N-butyl-3-cyano-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63239480
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726
N-(3-chloropropyl)-N-cyclobutyl-4-methoxybenzenesulfonamide
CID 102873415
4-[2-[cyclopentyl(ethyl)amino]ethoxy]benzonitrile
CID 43541120
4-cyano-N-(4-ethylcyclohexyl)-N-methylbenzenesulfonamide
CID 61449550

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide (CID 60522569) is 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide is Cc1cc(C)cc(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide?
The InChIKey is KEEGLDOTIYQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-16-12-17(2)14-20(13-16)26-11-3-10-23(19-6-7-19)27(24,25)21-8-4-18(15-22)5-9-21/h4-5,8-9,12-14,19H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide?
4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 60522569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).