1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea

C21H17FN4O3S — CID 67564393

IUPAC1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NNc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C21H17FN4O3S/c1-30(28,29)20-8-3-2-7-17(20)15-9-10-19(18(22)12-15)24-21(27)26-25-16-6-4-5-14(11-16)13-23/h2-12,25H,1H3,(H2,24,26,27)
InChIKeyYILYNKMWDGBMSO-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.92
Rot. Bonds5

About 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea

1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea (PubChem CID 67564393) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
PubChem CID67564393
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NNc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C21H17FN4O3S/c1-30(28,29)20-8-3-2-7-17(20)15-9-10-19(18(22)12-15)24-21(27)26-25-16-6-4-5-14(11-16)13-23/h2-12,25H,1H3,(H2,24,26,27)
InChIKeyYILYNKMWDGBMSO-UHFFFAOYSA-N
XLogP3.92
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 58619595
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932
(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
CID 68807826
2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
CID 90834419
(2R)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 2526343
N-(3-cyanophenyl)-2-(2,4-difluoroanilino)acetamide
CID 109011066
1-N-(3-cyanophenyl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057785
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
CID 91608323
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea?
The IUPAC name of 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea (CID 67564393) is 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea.
What is the SMILES notation for 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea?
The canonical SMILES for 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NNc2cccc(C#N)c2)c(F)c1.
What is the InChIKey of 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea?
The InChIKey is YILYNKMWDGBMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-30(28,29)20-8-3-2-7-17(20)15-9-10-19(18(22)12-15)24-21(27)26-25-16-6-4-5-14(11-16)13-23/h2-12,25H,1H3,(H2,24,26,27).
What are the key properties of 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea?
1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea has a molecular weight of 424.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea is sourced from PubChem (CID 67564393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).