5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile

C10H12FN3O3S — CID 114815174

IUPAC5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
SMILESCOCCNS(=O)(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C10H12FN3O3S/c1-17-5-4-13-18(15,16)14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyITSHMXXPCGXJOG-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.59
Rot. Bonds6

About 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile

5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile (PubChem CID 114815174) has the molecular formula C10H12FN3O3S and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
PubChem CID114815174
Molecular FormulaC10H12FN3O3S
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Name5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
SMILESCOCCNS(=O)(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C10H12FN3O3S/c1-17-5-4-13-18(15,16)14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyITSHMXXPCGXJOG-UHFFFAOYSA-N
XLogP0.59
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.59
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

5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358
3-methoxy-4-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815180
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
CID 114815107
N-(2-cyano-4-fluorophenyl)-2-ethoxyethanesulfonamide
CID 82016327
N-(2-cyano-4-fluorophenyl)-2-methylpropane-1-sulfonamide
CID 82015245
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
2-cyano-1-(diethylsulfamoylamino)-4-fluorobenzene
CID 82015510
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
5-(2-methoxyethylsulfamoylamino)-1H-pyrazole-4-carbonitrile
CID 114815166
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile (CID 114815174) is 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile is COCCNS(=O)(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile?
The InChIKey is ITSHMXXPCGXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3S/c1-17-5-4-13-18(15,16)14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile?
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile is sourced from PubChem (CID 114815174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).