3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea

C15H22F2N2O3S — CID 84583970

IUPAC3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)NCCc1cccc(F)c1F
InChIInChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-9-8-12-6-5-7-13(16)14(12)17/h5-7,11H,4,8-10H2,1-3H3,(H,18,20)
InChIKeyMEHDAMFEDMISOD-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea

3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea (PubChem CID 84583970) has the molecular formula C15H22F2N2O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea
PubChem CID84583970
Molecular FormulaC15H22F2N2O3S
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Name3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)NCCc1cccc(F)c1F
InChIInChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-9-8-12-6-5-7-13(16)14(12)17/h5-7,11H,4,8-10H2,1-3H3,(H,18,20)
InChIKeyMEHDAMFEDMISOD-UHFFFAOYSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
1-(1,1-Dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
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N-[1-(2,4-difluorophenyl)ethyl]-2-ethylsulfonylacetamide
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1-[1-(4-Fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51079582
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CID 53505692
2-[2-[1-(2,6-Difluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetamide
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(4aS*,7aR*)-N-[2-(4-fluorophenyl)ethyl]-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70727326
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)ethanesulfonamide
CID 71784665

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea?
The IUPAC name of 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea (CID 84583970) is 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea?
The canonical SMILES for 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea is CCS(=O)(=O)CC(C)N(C)C(=O)NCCc1cccc(F)c1F.
What is the InChIKey of 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea?
The InChIKey is MEHDAMFEDMISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-9-8-12-6-5-7-13(16)14(12)17/h5-7,11H,4,8-10H2,1-3H3,(H,18,20).
What are the key properties of 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea?
3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea has a molecular weight of 348.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea is sourced from PubChem (CID 84583970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).