[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C18H16F2N4O3S — CID 7806075

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)ccc21
InChIInChI=1S/C18H16F2N4O3S/c1-2-24-15-8-3-11(9-14(15)22-23-24)17(26)27-10-16(25)21-12-4-6-13(7-5-12)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25)
InChIKeyYOPNJRSXEAKWQZ-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.56
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806075) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806075
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)ccc21
InChIInChI=1S/C18H16F2N4O3S/c1-2-24-15-8-3-11(9-14(15)22-23-24)17(26)27-10-16(25)21-12-4-6-13(7-5-12)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25)
InChIKeyYOPNJRSXEAKWQZ-UHFFFAOYSA-N
XLogP3.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806075) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)ccc21.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is YOPNJRSXEAKWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c1-2-24-15-8-3-11(9-14(15)22-23-24)17(26)27-10-16(25)21-12-4-6-13(7-5-12)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).