3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

C14H18FN3O3S — CID 95767577

IUPAC3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C14H18FN3O3S/c1-4-18(10(2)9-22(3,20)21)14(19)17-12-5-6-13(15)11(7-12)8-16/h5-7,10H,4,9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyHHARBKXBKWOEPD-JTQLQIEISA-N
MW327.38 g/mol
LogP1.98
Rot. Bonds5

About 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 95767577) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
PubChem CID95767577
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C14H18FN3O3S/c1-4-18(10(2)9-22(3,20)21)14(19)17-12-5-6-13(15)11(7-12)8-16/h5-7,10H,4,9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyHHARBKXBKWOEPD-JTQLQIEISA-N
XLogP1.98
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
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CID 62855843
N-(3-cyano-4-fluorophenyl)propane-2-sulfonamide
CID 62317570
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780
N-(3-cyano-4-fluorophenyl)but-2-enamide
CID 78925603
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
CID 62316635
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120712

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (CID 95767577) is 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is CCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is HHARBKXBKWOEPD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-4-18(10(2)9-22(3,20)21)14(19)17-12-5-6-13(15)11(7-12)8-16/h5-7,10H,4,9H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea has a molecular weight of 327.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 95767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).