N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide

C12H14F2N2O3S — CID 104517283

IUPACN-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESNc1cc(NC(=O)C2CCCCS2(=O)=O)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3S/c13-7-5-8(14)10(6-9(7)15)16-12(17)11-3-1-2-4-20(11,18)19/h5-6,11H,1-4,15H2,(H,16,17)
InChIKeyRPDQKNJCQLTXPW-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.45
Rot. Bonds2

About N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide

N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104517283) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104517283
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESNc1cc(NC(=O)C2CCCCS2(=O)=O)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3S/c13-7-5-8(14)10(6-9(7)15)16-12(17)11-3-1-2-4-20(11,18)19/h5-6,11H,1-4,15H2,(H,16,17)
InChIKeyRPDQKNJCQLTXPW-UHFFFAOYSA-N
XLogP1.45
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
CID 104517158
N-(5-amino-2,4-difluorophenyl)-3-cyclohexylpropanamide
CID 43549850
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
3-N-cyclopentyl-4,6-difluorobenzene-1,3-diamine
CID 82933880
N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
CID 107745484
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(5-amino-2,4-difluorophenyl)-2-cyclopropylpropanamide
CID 83147686

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide (CID 104517283) is N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide is Nc1cc(NC(=O)C2CCCCS2(=O)=O)c(F)cc1F.
What is the InChIKey of N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is RPDQKNJCQLTXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-7-5-8(14)10(6-9(7)15)16-12(17)11-3-1-2-4-20(11,18)19/h5-6,11H,1-4,15H2,(H,16,17).
What are the key properties of N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).