3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile

C11H15N3O3S — CID 114815107

IUPAC3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
SMILESCOCCNS(=O)(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C11H15N3O3S/c1-9-3-4-10(8-12)7-11(9)14-18(15,16)13-5-6-17-2/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyMMHUNYTYWKVYLK-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.76
Rot. Bonds6

About 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile

3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile (PubChem CID 114815107) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
PubChem CID114815107
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
SMILESCOCCNS(=O)(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C11H15N3O3S/c1-9-3-4-10(8-12)7-11(9)14-18(15,16)13-5-6-17-2/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyMMHUNYTYWKVYLK-UHFFFAOYSA-N
XLogP0.76
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815180
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815174
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
5-bromo-4-fluoro-N-(2-methoxyethylsulfamoyl)-2-methylaniline
CID 107592648
N-(5-cyano-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594122
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
1-(3-aminophenyl)-N-(5-cyano-2-methylphenyl)methanesulfonamide
CID 62104261
N-(2-methoxyethylsulfamoyl)-2-(methylaminomethyl)aniline
CID 114815993
4-methoxy-3-(2-methoxyethylsulfamoylamino)benzenesulfonamide
CID 114816629
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile (CID 114815107) is 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile is COCCNS(=O)(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile?
The InChIKey is MMHUNYTYWKVYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-9-3-4-10(8-12)7-11(9)14-18(15,16)13-5-6-17-2/h3-4,7,13-14H,5-6H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile?
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile has a molecular weight of 269.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile is sourced from PubChem (CID 114815107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).