2-(4-cyanobutoxy)-5-methylbenzenesulfonamide

C12H16N2O3S — CID 82921364

IUPAC2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
SMILESCc1ccc(OCCCCC#N)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16N2O3S/c1-10-5-6-11(12(9-10)18(14,15)16)17-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16)
InChIKeyYZQSCVSKJHOEAR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.72
Rot. Bonds6

About 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide

2-(4-cyanobutoxy)-5-methylbenzenesulfonamide (PubChem CID 82921364) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
PubChem CID82921364
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
SMILESCc1ccc(OCCCCC#N)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16N2O3S/c1-10-5-6-11(12(9-10)18(14,15)16)17-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16)
InChIKeyYZQSCVSKJHOEAR-UHFFFAOYSA-N
XLogP1.72
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.72
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

2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
2-(2-ethoxyethoxy)-5-methylbenzenesulfonamide
CID 43457343
4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
CID 82914658
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 61490332
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723
4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909968
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide?
The IUPAC name of 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide (CID 82921364) is 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide?
The canonical SMILES for 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide is Cc1ccc(OCCCCC#N)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide?
The InChIKey is YZQSCVSKJHOEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10-5-6-11(12(9-10)18(14,15)16)17-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16).
What are the key properties of 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide?
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobutoxy)-5-methylbenzenesulfonamide is sourced from PubChem (CID 82921364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).