1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C13H16F2N2O4S — CID 95185510

IUPAC1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C13H16F2N2O4S/c14-12(15)22(19,20)11-5-1-3-9(7-11)17-13(18)16-8-10-4-2-6-21-10/h1,3,5,7,10,12H,2,4,6,8H2,(H2,16,17,18)/t10-/m0/s1
InChIKeyWWRZCOLNFVDQIH-JTQLQIEISA-N
MW334.34 g/mol
LogP1.98
Rot. Bonds5

About 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95185510) has the molecular formula C13H16F2N2O4S and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95185510
Molecular FormulaC13H16F2N2O4S
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C13H16F2N2O4S/c14-12(15)22(19,20)11-5-1-3-9(7-11)17-13(18)16-8-10-4-2-6-21-10/h1,3,5,7,10,12H,2,4,6,8H2,(H2,16,17,18)/t10-/m0/s1
InChIKeyWWRZCOLNFVDQIH-JTQLQIEISA-N
XLogP1.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylphenyl)urea
CID 60572820
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 61341839
1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
1-(oxolan-2-ylmethyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 20974342
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
3-fluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 75800008
1-[3-(2-aminopyrimidin-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 70921160
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 94427132

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 95185510) is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NC[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is WWRZCOLNFVDQIH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2O4S/c14-12(15)22(19,20)11-5-1-3-9(7-11)17-13(18)16-8-10-4-2-6-21-10/h1,3,5,7,10,12H,2,4,6,8H2,(H2,16,17,18)/t10-/m0/s1.
What are the key properties of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 334.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95185510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).