1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

C14H14FN3O3S — CID 51082275

IUPAC1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C14H14FN3O3S/c1-22(20,21)13-7-6-12(9-16-13)18-14(19)17-8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3,(H2,17,18,19)
InChIKeyYHSFIIIXSVQAQE-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.95
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (PubChem CID 51082275) has the molecular formula C14H14FN3O3S and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
PubChem CID51082275
Molecular FormulaC14H14FN3O3S
Molecular Weight323.35 g/mol
Exact Mass323.07
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C14H14FN3O3S/c1-22(20,21)13-7-6-12(9-16-13)18-14(19)17-8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3,(H2,17,18,19)
InChIKeyYHSFIIIXSVQAQE-UHFFFAOYSA-N
XLogP1.95
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (CID 51082275) is 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is CS(=O)(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The InChIKey is YHSFIIIXSVQAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S/c1-22(20,21)13-7-6-12(9-16-13)18-14(19)17-8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea has a molecular weight of 323.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is sourced from PubChem (CID 51082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).