4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide

C12H16N2O3S — CID 82724630

IUPAC4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
SMILESCC(C)(C)ONS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-14-18(15,16)11-6-4-10(5-7-11)8-9-13/h4-7,14H,8H2,1-3H3
InChIKeyGMEXJUXNYVEJSS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.76
Rot. Bonds4

About 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide

4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide (PubChem CID 82724630) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
PubChem CID82724630
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
SMILESCC(C)(C)ONS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-14-18(15,16)11-6-4-10(5-7-11)8-9-13/h4-7,14H,8H2,1-3H3
InChIKeyGMEXJUXNYVEJSS-UHFFFAOYSA-N
XLogP1.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82725108
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
N-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)benzenesulfonamide
CID 82723408
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
N-[(2-methylpropan-2-yl)oxy]-4-phenylbenzenesulfonamide
CID 175441689
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
CID 63203653
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide (CID 82724630) is 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide is CC(C)(C)ONS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The InChIKey is GMEXJUXNYVEJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)17-14-18(15,16)11-6-4-10(5-7-11)8-9-13/h4-7,14H,8H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide is sourced from PubChem (CID 82724630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).