3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea

C15H22F2N2O3S — CID 96540550

IUPAC3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)NCCc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-8-7-12-5-6-13(16)9-14(12)17/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyRVKQNPJNGKANPS-NSHDSACASA-N
MW348.42 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea (PubChem CID 96540550) has the molecular formula C15H22F2N2O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea
PubChem CID96540550
Molecular FormulaC15H22F2N2O3S
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)NCCc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-8-7-12-5-6-13(16)9-14(12)17/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyRVKQNPJNGKANPS-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea (CID 96540550) is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea is CCS(=O)(=O)C[C@H](C)N(C)C(=O)NCCc1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea?
The InChIKey is RVKQNPJNGKANPS-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F2N2O3S/c1-4-23(21,22)10-11(2)19(3)15(20)18-8-7-12-5-6-13(16)9-14(12)17/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea?
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2S)-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-(2,4-difluorophenyl)ethyl]-1-[(2S)-1-ethylsulfonylpropan-2-yl]-1-methylurea is sourced from PubChem (CID 96540550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).