4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide

C21H24N2O3S — CID 60522568

IUPAC4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1ccc(C)c(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-16-4-5-17(2)21(14-16)26-13-3-12-23(19-8-9-19)27(24,25)20-10-6-18(15-22)7-11-20/h4-7,10-11,14,19H,3,8-9,12-13H2,1-2H3
InChIKeyIISJQVLTZDPBQF-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.80
Rot. Bonds8

About 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide

4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide (PubChem CID 60522568) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
PubChem CID60522568
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1ccc(C)c(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-16-4-5-17(2)21(14-16)26-13-3-12-23(19-8-9-19)27(24,25)20-10-6-18(15-22)7-11-20/h4-7,10-11,14,19H,3,8-9,12-13H2,1-2H3
InChIKeyIISJQVLTZDPBQF-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-(3,5-dimethylphenoxy)propyl]benzenesulfonamide
CID 60522569
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 75477699
N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 112787894
2-[cyclopropyl-[2-(2,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 122083076
4-N-[2-(2,5-dimethylphenoxy)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121578
N-[2-(2,5-dimethylphenoxy)ethyl]-N-propylpiperidin-4-amine
CID 60807508
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
CID 47060007
N-[2-(2,5-dimethylphenoxy)ethyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
CID 112801651
N-butyl-3-cyano-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63239480

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide (CID 60522568) is 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide is Cc1ccc(C)c(OCCCN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide?
The InChIKey is IISJQVLTZDPBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-16-4-5-17(2)21(14-16)26-13-3-12-23(19-8-9-19)27(24,25)20-10-6-18(15-22)7-11-20/h4-7,10-11,14,19H,3,8-9,12-13H2,1-2H3.
What are the key properties of 4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide?
4-cyano-N-cyclopropyl-N-[3-(2,5-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-(2,5-dimethylphenoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 60522568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).