2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid

C12H13F2NO4S — CID 119242649

IUPAC2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)19-9-3-1-8(2-4-9)11(18)15-5-6-20-7-10(16)17/h1-4,12H,5-7H2,(H,15,18)(H,16,17)
InChIKeyVPZPWQRAHDDESZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.84
Rot. Bonds8

About 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242649) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242649
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)19-9-3-1-8(2-4-9)11(18)15-5-6-20-7-10(16)17/h1-4,12H,5-7H2,(H,15,18)(H,16,17)
InChIKeyVPZPWQRAHDDESZ-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.84
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-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119242659
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
N-(4-cyanobutyl)-4-(difluoromethoxy)benzamide
CID 63284398
4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119241322
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119242649) is 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is VPZPWQRAHDDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-12(14)19-9-3-1-8(2-4-9)11(18)15-5-6-20-7-10(16)17/h1-4,12H,5-7H2,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 305.30 g/mol, XLogP of 1.84, 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)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).