2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid

C14H17F2NO4S — CID 119241468

IUPAC2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C14H17F2NO4S/c1-8-5-10(6-9(2)12(8)21-14(15)16)13(20)17-3-4-22-7-11(18)19/h5-6,14H,3-4,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLVKVHNKVBBPQKN-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.45
Rot. Bonds8

About 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241468) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241468
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C14H17F2NO4S/c1-8-5-10(6-9(2)12(8)21-14(15)16)13(20)17-3-4-22-7-11(18)19/h5-6,14H,3-4,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLVKVHNKVBBPQKN-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438
3-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249228
N-(3-aminobutyl)-4-(difluoromethoxy)-3,5-dimethylbenzamide
CID 119499066
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699004
2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119242659
(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
CID 97234306
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid (CID 119241468) is 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid is Cc1cc(C(=O)NCCSCC(=O)O)cc(C)c1OC(F)F.
What is the InChIKey of 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is LVKVHNKVBBPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-8-5-10(6-9(2)12(8)21-14(15)16)13(20)17-3-4-22-7-11(18)19/h5-6,14H,3-4,7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 333.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).