1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea

C13H18ClFN2O3S — CID 97248896

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESC[C@@H](CS(C)(=O)=O)NC(=O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O3S/c1-9(8-21(3,19)20)16-13(18)17(2)7-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyFDJNDIATOHTCNA-VIFPVBQESA-N
MW336.82 g/mol
LogP2.05
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea

1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 97248896) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea
PubChem CID97248896
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESC[C@@H](CS(C)(=O)=O)NC(=O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O3S/c1-9(8-21(3,19)20)16-13(18)17(2)7-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyFDJNDIATOHTCNA-VIFPVBQESA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea (CID 97248896) is 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea is C[C@@H](CS(C)(=O)=O)NC(=O)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is FDJNDIATOHTCNA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-9(8-21(3,19)20)16-13(18)17(2)7-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea?
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea has a molecular weight of 336.82 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 97248896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).