1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

C14H22FN3O3S — CID 51079582

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C14H22FN3O3S/c1-11(12-5-7-13(15)8-6-12)17-14(19)16-9-4-10-18(2)22(3,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyIHRAQFUUILUBIG-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.47
Rot. Bonds7

About 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (PubChem CID 51079582) has the molecular formula C14H22FN3O3S and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
PubChem CID51079582
Molecular FormulaC14H22FN3O3S
Molecular Weight331.41 g/mol
Exact Mass331.14
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C14H22FN3O3S/c1-11(12-5-7-13(15)8-6-12)17-14(19)16-9-4-10-18(2)22(3,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyIHRAQFUUILUBIG-UHFFFAOYSA-N
XLogP1.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (CID 51079582) is 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is CC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is IHRAQFUUILUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3S/c1-11(12-5-7-13(15)8-6-12)17-14(19)16-9-4-10-18(2)22(3,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 331.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 51079582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).