4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide

C15H22N2O3S — CID 82913481

IUPAC4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
SMILESCc1c(OCCCC(C)(C)C#N)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C15H22N2O3S/c1-11-12(2)14(21(17,18)19)7-6-13(11)20-9-5-8-15(3,4)10-16/h6-7H,5,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyZAQSUJGABXMLNS-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.66
Rot. Bonds6

About 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide

4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide (PubChem CID 82913481) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
PubChem CID82913481
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
SMILESCc1c(OCCCC(C)(C)C#N)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C15H22N2O3S/c1-11-12(2)14(21(17,18)19)7-6-13(11)20-9-5-8-15(3,4)10-16/h6-7H,5,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyZAQSUJGABXMLNS-UHFFFAOYSA-N
XLogP2.66
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
CID 43342347
4-ethoxy-2,3-dimethylbenzenesulfonamide
CID 43164397
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
2,3-dimethyl-4-prop-2-enoxybenzenesulfonamide
CID 82922074
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide (CID 82913481) is 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide is Cc1c(OCCCC(C)(C)C#N)ccc(S(N)(=O)=O)c1C.
What is the InChIKey of 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide?
The InChIKey is ZAQSUJGABXMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-12(2)14(21(17,18)19)7-6-13(11)20-9-5-8-15(3,4)10-16/h6-7H,5,8-9H2,1-4H3,(H2,17,18,19).
What are the key properties of 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide?
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 82913481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).