2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid

C17H17F2NO5S2 — CID 10387245

IUPAC2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H17F2NO5S2/c1-11-2-4-13(5-3-11)27(23,24)20-6-7-26-12-8-14(18)17(15(19)9-12)25-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyMPNSHCXTLICUNT-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.81
Rot. Bonds9

About 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid

2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10387245) has the molecular formula C17H17F2NO5S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10387245
Molecular FormulaC17H17F2NO5S2
Molecular Weight417.46 g/mol
Exact Mass417.05
IUPAC Name2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H17F2NO5S2/c1-11-2-4-13(5-3-11)27(23,24)20-6-7-26-12-8-14(18)17(15(19)9-12)25-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyMPNSHCXTLICUNT-UHFFFAOYSA-N
XLogP2.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic 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

CID 192308
CID 192308
CID 2528367
CID 2528367
CID 10434087
CID 10434087
CID 10071509
CID 10071509
CID 10367962
CID 10367962
CID 10477264
CID 10477264
CID 3704629
CID 3704629
CID 146317790
CID 146317790
CID 139056087
CID 139056087
CID 9974564
CID 9974564
CID 9979118
CID 9979118
CID 9979596
CID 9979596

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (CID 10387245) is 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is MPNSHCXTLICUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S2/c1-11-2-4-13(5-3-11)27(23,24)20-6-7-26-12-8-14(18)17(15(19)9-12)25-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22).
What are the key properties of 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10387245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).