4-(4-cyanobutoxy)-2-methylbenzenesulfonamide

C12H16N2O3S — CID 82914658

IUPAC4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
SMILESCc1cc(OCCCCC#N)ccc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-10-9-11(17-8-4-2-3-7-13)5-6-12(10)18(14,15)16/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16)
InChIKeyRIZWZPBKZCFUMC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.72
Rot. Bonds6

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

4-(4-cyanobutoxy)-2-methylbenzenesulfonamide (PubChem CID 82914658) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
PubChem CID82914658
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
SMILESCc1cc(OCCCCC#N)ccc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-10-9-11(17-8-4-2-3-7-13)5-6-12(10)18(14,15)16/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16)
InChIKeyRIZWZPBKZCFUMC-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

4-(2-fluoroethoxy)-2-methylbenzenesulfonamide
CID 80694123
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
CID 71563431
4-(4-cyanophenoxy)-2-methylbenzenesulfonamide
CID 43436544
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-[(E)-3-chloroprop-2-enoxy]-2-methylbenzenesulfonamide
CID 82914363
4-(3-ethoxyphenoxy)-2-methylbenzenesulfonamide
CID 62337650
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
2-methyl-4-(2-pyridin-3-ylethoxy)benzenesulfonamide
CID 82914505
4-(3,4-dimethylphenoxy)-2-methylbenzenesulfonamide
CID 43436537
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide?
The IUPAC name of 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide (CID 82914658) is 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide is Cc1cc(OCCCCC#N)ccc1S(N)(=O)=O.
What is the InChIKey of 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide?
The InChIKey is RIZWZPBKZCFUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10-9-11(17-8-4-2-3-7-13)5-6-12(10)18(14,15)16/h5-6,9H,2-4,8H2,1H3,(H2,14,15,16).
What are the key properties of 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide?
4-(4-cyanobutoxy)-2-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 4-(4-cyanobutoxy)-2-methylbenzenesulfonamide is sourced from PubChem (CID 82914658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).