1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea

C14H17FN2O3S — CID 75495168

IUPAC1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O
InChIInChI=1S/C14H17FN2O3S/c1-4-5-10(2)16-14(18)17-13-7-6-12(15)8-11(13)9-21(3,19)20/h1,6-8,10H,5,9H2,2-3H3,(H2,16,17,18)
InChIKeyOJXCKILBYGGEHC-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea

1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea (PubChem CID 75495168) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea
PubChem CID75495168
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O
InChIInChI=1S/C14H17FN2O3S/c1-4-5-10(2)16-14(18)17-13-7-6-12(15)8-11(13)9-21(3,19)20/h1,6-8,10H,5,9H2,2-3H3,(H2,16,17,18)
InChIKeyOJXCKILBYGGEHC-UHFFFAOYSA-N
XLogP1.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea?
The IUPAC name of 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea (CID 75495168) is 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea.
What is the SMILES notation for 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea?
The canonical SMILES for 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea is C#CCC(C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O.
What is the InChIKey of 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea?
The InChIKey is OJXCKILBYGGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-4-5-10(2)16-14(18)17-13-7-6-12(15)8-11(13)9-21(3,19)20/h1,6-8,10H,5,9H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea?
1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea has a molecular weight of 312.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea is sourced from PubChem (CID 75495168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).