N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide

C13H18N2O4S — CID 79594030

IUPACN-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H18N2O4S/c1-11(2)18-8-9-20(16,17)15-12-4-3-5-13(10-12)19-7-6-14/h3-5,10-11,15H,7-9H2,1-2H3
InChIKeyQHKPJQJNIJVXIA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.76
Rot. Bonds8

About N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide

N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 79594030) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID79594030
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H18N2O4S/c1-11(2)18-8-9-20(16,17)15-12-4-3-5-13(10-12)19-7-6-14/h3-5,10-11,15H,7-9H2,1-2H3
InChIKeyQHKPJQJNIJVXIA-UHFFFAOYSA-N
XLogP1.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-(cyanomethoxy)phenyl]ethanesulfonamide
CID 107651420
N-[3-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369723
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
N-[3-(cyanomethoxy)phenyl]-1-cyclohexylmethanesulfonamide
CID 61453579
2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 107651567
N-[4-(cyanomethoxy)phenyl]propane-1-sulfonamide
CID 43242609
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
N-[3-(cyanomethoxy)phenyl]oxane-4-sulfonamide
CID 62047897
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
2-chloro-N-(3-propoxyphenyl)ethanesulfonamide
CID 107651359
(2R)-2-amino-N-[3-(cyanomethoxy)phenyl]-4-methylpentanamide
CID 104902849

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide (CID 79594030) is N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)Nc1cccc(OCC#N)c1.
What is the InChIKey of N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is QHKPJQJNIJVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-11(2)18-8-9-20(16,17)15-12-4-3-5-13(10-12)19-7-6-14/h3-5,10-11,15H,7-9H2,1-2H3.
What are the key properties of N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide?
N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).