[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid

C19H18F3NO6S — CID 70252945

IUPAC[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
SMILESO=C(O)NC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CC1
InChIInChI=1S/C19H18F3NO6S/c20-19(21,22)29-15-5-3-13(4-6-15)28-14-7-9-16(10-8-14)30(26,27)11-17(12-1-2-12)23-18(24)25/h3-10,12,17,23H,1-2,11H2,(H,24,25)
InChIKeyIUSXOURVKFDWCW-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.20
Rot. Bonds8

About [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid

[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid (PubChem CID 70252945) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid.

Molecular Properties

Compound Name[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
PubChem CID70252945
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Name[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
SMILESO=C(O)NC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CC1
InChIInChI=1S/C19H18F3NO6S/c20-19(21,22)29-15-5-3-13(4-6-15)28-14-7-9-16(10-8-14)30(26,27)11-17(12-1-2-12)23-18(24)25/h3-10,12,17,23H,1-2,11H2,(H,24,25)
InChIKeyIUSXOURVKFDWCW-UHFFFAOYSA-N
XLogP4.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
CID 11103365
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
CID 11133842
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
CID 142859135
(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
CID 70141531
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
N-hydroxy-N-[1-thiophen-2-yl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]formamide
CID 10278697

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid?
The IUPAC name of [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid (CID 70252945) is [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid.
What is the SMILES notation for [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid?
The canonical SMILES for [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid is O=C(O)NC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CC1.
What is the InChIKey of [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid?
The InChIKey is IUSXOURVKFDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c20-19(21,22)29-15-5-3-13(4-6-15)28-14-7-9-16(10-8-14)30(26,27)11-17(12-1-2-12)23-18(24)25/h3-10,12,17,23H,1-2,11H2,(H,24,25).
What are the key properties of [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid?
[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid has a molecular weight of 445.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid is sourced from PubChem (CID 70252945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).