1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea

C10H9F2N3O4S — CID 174698629

IUPAC1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
SMILESCN(C(N)=O)S(=O)(=O)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C10H9F2N3O4S/c1-15(10(14)16)20(17,18)8-4-2-3-7(6(8)5-13)19-9(11)12/h2-4,9H,1H3,(H2,14,16)
InChIKeyAWTZALZEQQQTNP-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.86
Rot. Bonds4

About 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea

1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea (PubChem CID 174698629) has the molecular formula C10H9F2N3O4S and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea.

Molecular Properties

Compound Name1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
PubChem CID174698629
Molecular FormulaC10H9F2N3O4S
Molecular Weight305.26 g/mol
Exact Mass305.03
IUPAC Name1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
SMILESCN(C(N)=O)S(=O)(=O)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C10H9F2N3O4S/c1-15(10(14)16)20(17,18)8-4-2-3-7(6(8)5-13)19-9(11)12/h2-4,9H,1H3,(H2,14,16)
InChIKeyAWTZALZEQQQTNP-UHFFFAOYSA-N
XLogP0.86
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
CID 151235393
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
CID 143858481
1-(4-chloro-6-methylpyrimidin-2-yl)-1-[2-(difluoromethoxy)phenyl]sulfonylurea
CID 88698795
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
methyl (2S)-2-(2-cyano-3-fluorophenoxy)propanoate
CID 103337913
4-[2-(difluoromethoxy)-6-fluorophenyl]but-3-ynamide
CID 170473611
methyl 2-(3-chloro-2-cyanophenoxy)propanoate
CID 114322384

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea?
The IUPAC name of 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea (CID 174698629) is 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea.
What is the SMILES notation for 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea?
The canonical SMILES for 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea is CN(C(N)=O)S(=O)(=O)c1cccc(OC(F)F)c1C#N.
What is the InChIKey of 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea?
The InChIKey is AWTZALZEQQQTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O4S/c1-15(10(14)16)20(17,18)8-4-2-3-7(6(8)5-13)19-9(11)12/h2-4,9H,1H3,(H2,14,16).
What are the key properties of 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea?
1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea has a molecular weight of 305.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea is sourced from PubChem (CID 174698629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).