2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide

C12H16N2O3S — CID 64999832

IUPAC2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
SMILESCCC(COc1ccccc1C#N)CS(N)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-2-10(9-18(14,15)16)8-17-12-6-4-3-5-11(12)7-13/h3-6,10H,2,8-9H2,1H3,(H2,14,15,16)
InChIKeyBUTDCXCTWMACJV-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.25
Rot. Bonds6

About 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide

2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide (PubChem CID 64999832) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
PubChem CID64999832
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
SMILESCCC(COc1ccccc1C#N)CS(N)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-2-10(9-18(14,15)16)8-17-12-6-4-3-5-11(12)7-13/h3-6,10H,2,8-9H2,1H3,(H2,14,15,16)
InChIKeyBUTDCXCTWMACJV-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-difluorophenoxy)methyl]butane-1-sulfonamide
CID 64998716
2-[(2-cyanophenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65004141
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
2-(2-methylpentoxy)benzonitrile
CID 62265352
3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
CID 158306651
[1-[(2-cyanophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002803
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956
2-(methoxymethoxy)benzonitrile
CID 10352018
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-[2-(aminomethyl)butoxy]phenol
CID 117241870

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide?
The IUPAC name of 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide (CID 64999832) is 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide.
What is the SMILES notation for 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide?
The canonical SMILES for 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide is CCC(COc1ccccc1C#N)CS(N)(=O)=O.
What is the InChIKey of 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide?
The InChIKey is BUTDCXCTWMACJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-10(9-18(14,15)16)8-17-12-6-4-3-5-11(12)7-13/h3-6,10H,2,8-9H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide?
2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide is sourced from PubChem (CID 64999832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).