[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C20H20F2N2O4S — CID 2478468

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1C
InChIInChI=1S/C20H20F2N2O4S/c1-12-3-4-14(9-13(12)2)19(27)23-10-18(26)28-11-17(25)24-15-5-7-16(8-6-15)29-20(21)22/h3-9,20H,10-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFBIJKMOPWSSDHF-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.53
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 2478468) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID2478468
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1C
InChIInChI=1S/C20H20F2N2O4S/c1-12-3-4-14(9-13(12)2)19(27)23-10-18(26)28-11-17(25)24-15-5-7-16(8-6-15)29-20(21)22/h3-9,20H,10-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFBIJKMOPWSSDHF-UHFFFAOYSA-N
XLogP3.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 2478468) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1C.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is FBIJKMOPWSSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-12-3-4-14(9-13(12)2)19(27)23-10-18(26)28-11-17(25)24-15-5-7-16(8-6-15)29-20(21)22/h3-9,20H,10-11H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 422.45 g/mol, XLogP of 3.53, 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-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 2478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).