[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate

C23H26F3NO5S2 — CID 123151096

IUPAC[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
SMILESCC=C(C)SC(Cc1ccc(OCC(OS(N)(=O)=O)c2ccc(C(F)(F)F)cc2)cc1)C(C)=O
InChIInChI=1S/C23H26F3NO5S2/c1-4-15(2)33-22(16(3)28)13-17-5-11-20(12-6-17)31-14-21(32-34(27,29)30)18-7-9-19(10-8-18)23(24,25)26/h4-12,21-22H,13-14H2,1-3H3,(H2,27,29,30)
InChIKeyNBFXPEUNJAOCIN-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.20
Rot. Bonds11

About [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate

[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate (PubChem CID 123151096) has the molecular formula C23H26F3NO5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate.

Molecular Properties

Compound Name[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
PubChem CID123151096
Molecular FormulaC23H26F3NO5S2
Molecular Weight517.59 g/mol
Exact Mass517.12
IUPAC Name[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
SMILESCC=C(C)SC(Cc1ccc(OCC(OS(N)(=O)=O)c2ccc(C(F)(F)F)cc2)cc1)C(C)=O
InChIInChI=1S/C23H26F3NO5S2/c1-4-15(2)33-22(16(3)28)13-17-5-11-20(12-6-17)31-14-21(32-34(27,29)30)18-7-9-19(10-8-18)23(24,25)26/h4-12,21-22H,13-14H2,1-3H3,(H2,27,29,30)
InChIKeyNBFXPEUNJAOCIN-UHFFFAOYSA-N
XLogP5.20
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate with MolForge

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Related Compounds

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
CID 53354029
[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
CID 123732132
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
CID 66578110
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate
CID 134527682
1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene
CID 142216291

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The IUPAC name of [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate (CID 123151096) is [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate.
What is the SMILES notation for [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The canonical SMILES for [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate is CC=C(C)SC(Cc1ccc(OCC(OS(N)(=O)=O)c2ccc(C(F)(F)F)cc2)cc1)C(C)=O.
What is the InChIKey of [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The InChIKey is NBFXPEUNJAOCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5S2/c1-4-15(2)33-22(16(3)28)13-17-5-11-20(12-6-17)31-14-21(32-34(27,29)30)18-7-9-19(10-8-18)23(24,25)26/h4-12,21-22H,13-14H2,1-3H3,(H2,27,29,30).
What are the key properties of [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate has a molecular weight of 517.59 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate is sourced from PubChem (CID 123151096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).