1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C17H16FN3O3S — CID 78839341

IUPAC1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(F)cc1C#N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16FN3O3S/c1-11(12-3-6-15(7-4-12)25(2,23)24)20-17(22)21-16-8-5-14(18)9-13(16)10-19/h3-9,11H,1-2H3,(H2,20,21,22)
InChIKeyHAMGWSCUKHEFTA-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 78839341) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID78839341
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(F)cc1C#N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16FN3O3S/c1-11(12-3-6-15(7-4-12)25(2,23)24)20-17(22)21-16-8-5-14(18)9-13(16)10-19/h3-9,11H,1-2H3,(H2,20,21,22)
InChIKeyHAMGWSCUKHEFTA-UHFFFAOYSA-N
XLogP2.98
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[1-[2-(methanesulfonamido)phenyl]ethyl]urea
CID 78896037
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
1-(2-cyano-4-fluorophenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 78895874
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42936439
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(3,5-difluoro-4-methoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 87035526

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 78839341) is 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is CC(NC(=O)Nc1ccc(F)cc1C#N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is HAMGWSCUKHEFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-11(12-3-6-15(7-4-12)25(2,23)24)20-17(22)21-16-8-5-14(18)9-13(16)10-19/h3-9,11H,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 361.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 78839341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).