1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea

C12H16ClFN2O3S — CID 71969592

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN2O3S/c1-20(18,19)8-7-16-12(17)15-6-5-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H2,15,16,17)
InChIKeyCGBVQABVCXTFEV-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.37
Rot. Bonds6

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 71969592) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
PubChem CID71969592
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN2O3S/c1-20(18,19)8-7-16-12(17)15-6-5-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H2,15,16,17)
InChIKeyCGBVQABVCXTFEV-UHFFFAOYSA-N
XLogP1.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
1-(2-Tert-butylsulfonylethyl)-3-[3-(3-fluorophenyl)propyl]urea
CID 72015169
1-[1-(4-Chlorophenyl)propan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
CID 72130556
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
3-[2-(2-Chlorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136359
3-[2-(2,3-Difluorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136391
3-[3-(4-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136905
1-[3-(3-Chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
CID 75533947
3-[2-(2,3-Difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea
CID 84583970
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 51946893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea (CID 71969592) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea is CS(=O)(=O)CCNC(=O)NCCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is CGBVQABVCXTFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-20(18,19)8-7-16-12(17)15-6-5-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 322.79 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 71969592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).