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

C13H18ClFN2O3S — CID 97248897

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-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-/m1/s1
InChIKeyFDJNDIATOHTCNA-SECBINFHSA-N
MW336.82 g/mol
LogP2.05
Rot. Bonds5

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

1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 97248897) 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-[(2R)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea
PubChem CID97248897
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-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-/m1/s1
InChIKeyFDJNDIATOHTCNA-SECBINFHSA-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

Analyze 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
CID 97328960
N-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxy-N,4-dimethylpentanamide
CID 75482755
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
1-[(4-chloro-3-fluorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
CID 71967374
4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023644
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75446620
1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551400
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea (CID 97248897) is 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-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-[(2R)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is FDJNDIATOHTCNA-SECBINFHSA-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-/m1/s1.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea?
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-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-[(2R)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 97248897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).