6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid

C14H17F2NO3S — CID 43091720

IUPAC6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C14H17F2NO3S/c15-14(16)21-11-7-4-3-6-10(11)13(20)17-9-5-1-2-8-12(18)19/h3-4,6-7,14H,1-2,5,8-9H2,(H,17,20)(H,18,19)
InChIKeyNZDKHHQHPFDCAW-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.38
Rot. Bonds9

About 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid

6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid (PubChem CID 43091720) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
PubChem CID43091720
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C14H17F2NO3S/c15-14(16)21-11-7-4-3-6-10(11)13(20)17-9-5-1-2-8-12(18)19/h3-4,6-7,14H,1-2,5,8-9H2,(H,17,20)(H,18,19)
InChIKeyNZDKHHQHPFDCAW-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
CID 62033399
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
N-(2-aminoethyl)-2-(difluoromethylsulfanyl)benzamide;hydrochloride
CID 119382897
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800613
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
6-[[2-[2-(methylamino)ethyl]benzoyl]amino]hexanoic acid
CID 104547644
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
6-[(2-fluoropyridine-3-carbonyl)amino]hexanoic acid
CID 114037457

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid (CID 43091720) is 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccccc1SC(F)F.
What is the InChIKey of 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid?
The InChIKey is NZDKHHQHPFDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c15-14(16)21-11-7-4-3-6-10(11)13(20)17-9-5-1-2-8-12(18)19/h3-4,6-7,14H,1-2,5,8-9H2,(H,17,20)(H,18,19).
What are the key properties of 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid?
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid has a molecular weight of 317.36 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 43091720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).