1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea

C16H19F3N2O7S — CID 146374465

IUPAC1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea
SMILESO=C(NCCc1cc(OCC2CO2)cc(OCC2CO2)c1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O7S/c17-16(18,19)29(23,24)21-15(22)20-2-1-10-3-11(25-6-13-8-27-13)5-12(4-10)26-7-14-9-28-14/h3-5,13-14H,1-2,6-9H2,(H2,20,21,22)
InChIKeyRWQIJKVUBVDGME-UHFFFAOYSA-N
MW440.40 g/mol
LogP0.93
Rot. Bonds10

About 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea

1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea (PubChem CID 146374465) has the molecular formula C16H19F3N2O7S and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea.

Molecular Properties

Compound Name1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea
PubChem CID146374465
Molecular FormulaC16H19F3N2O7S
Molecular Weight440.40 g/mol
Exact Mass440.09
IUPAC Name1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea
SMILESO=C(NCCc1cc(OCC2CO2)cc(OCC2CO2)c1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O7S/c17-16(18,19)29(23,24)21-15(22)20-2-1-10-3-11(25-6-13-8-27-13)5-12(4-10)26-7-14-9-28-14/h3-5,13-14H,1-2,6-9H2,(H2,20,21,22)
InChIKeyRWQIJKVUBVDGME-UHFFFAOYSA-N
XLogP0.93
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine
CID 146374460
3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 164777418
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
CID 164777735
[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
CID 146374237
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356
3-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)propanamide
CID 146374336
[4-(oxiran-2-ylmethoxy)phenyl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 164777423
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
CID 87904637
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea?
The IUPAC name of 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea (CID 146374465) is 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea.
What is the SMILES notation for 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea?
The canonical SMILES for 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea is O=C(NCCc1cc(OCC2CO2)cc(OCC2CO2)c1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea?
The InChIKey is RWQIJKVUBVDGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O7S/c17-16(18,19)29(23,24)21-15(22)20-2-1-10-3-11(25-6-13-8-27-13)5-12(4-10)26-7-14-9-28-14/h3-5,13-14H,1-2,6-9H2,(H2,20,21,22).
What are the key properties of 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea?
1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea has a molecular weight of 440.40 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea is sourced from PubChem (CID 146374465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).