[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C18H22F2N2O4S — CID 4270947

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H22F2N2O4S/c19-18(20)27-14-8-6-13(7-9-14)22-15(23)11-26-16(24)10-21-17(25)12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2,(H,21,25)(H,22,23)
InChIKeyZTBXUBQFOCMKDZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.18
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 4270947) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID4270947
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H22F2N2O4S/c19-18(20)27-14-8-6-13(7-9-14)22-15(23)11-26-16(24)10-21-17(25)12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2,(H,21,25)(H,22,23)
InChIKeyZTBXUBQFOCMKDZ-UHFFFAOYSA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4305442
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16274187
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547225
(2-Anilino-2-oxoethyl) 2-(cyclohexanecarbonylamino)acetate
CID 2547365
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 2090918
[2-(N-ethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16299571
[2-(N-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16304168
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 4434816
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2478468
(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide
CID 173146830
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 4270947) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is ZTBXUBQFOCMKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c19-18(20)27-14-8-6-13(7-9-14)22-15(23)11-26-16(24)10-21-17(25)12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2,(H,21,25)(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 400.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 4270947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).