[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C17H13F2N5O3S — CID 2535735

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3S/c18-17(19)28-14-7-3-12(4-8-14)21-15(25)9-27-16(26)11-1-5-13(6-2-11)24-10-20-22-23-24/h1-8,10,17H,9H2,(H,21,25)
InChIKeyMPPVJULQVGURIG-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.77
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535735) has the molecular formula C17H13F2N5O3S and a molecular weight of 405.39 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535735
Molecular FormulaC17H13F2N5O3S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3S/c18-17(19)28-14-7-3-12(4-8-14)21-15(25)9-27-16(26)11-1-5-13(6-2-11)24-10-20-22-23-24/h1-8,10,17H,9H2,(H,21,25)
InChIKeyMPPVJULQVGURIG-UHFFFAOYSA-N
XLogP2.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535735) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is MPPVJULQVGURIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3S/c18-17(19)28-14-7-3-12(4-8-14)21-15(25)9-27-16(26)11-1-5-13(6-2-11)24-10-20-22-23-24/h1-8,10,17H,9H2,(H,21,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 405.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).