1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea

C14H21FN2O3S — CID 75381216

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea
SMILESCc1ccc(CNC(=O)NC(C)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18)
InChIKeyRVGMWBJMUGDGSF-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea (PubChem CID 75381216) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea
PubChem CID75381216
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea
SMILESCc1ccc(CNC(=O)NC(C)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18)
InChIKeyRVGMWBJMUGDGSF-UHFFFAOYSA-N
XLogP1.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea (CID 75381216) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea is Cc1ccc(CNC(=O)NC(C)CCS(C)(=O)=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea?
The InChIKey is RVGMWBJMUGDGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea has a molecular weight of 316.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea is sourced from PubChem (CID 75381216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).