N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide

C12H12BrF2NO3S — CID 104519521

IUPACN-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1c(F)cc(Br)cc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C12H12BrF2NO3S/c13-7-5-8(14)11(9(15)6-7)16-12(17)10-3-1-2-4-20(10,18)19/h5-6,10H,1-4H2,(H,16,17)
InChIKeyKENPEKLBXTYYJS-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.63
Rot. Bonds2

About N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide

N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104519521) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104519521
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1c(F)cc(Br)cc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C12H12BrF2NO3S/c13-7-5-8(14)11(9(15)6-7)16-12(17)10-3-1-2-4-20(10,18)19/h5-6,10H,1-4H2,(H,16,17)
InChIKeyKENPEKLBXTYYJS-UHFFFAOYSA-N
XLogP2.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104517283
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
CID 104517456
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 113422106
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 113421829
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide (CID 104519521) is N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1c(F)cc(Br)cc1F)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is KENPEKLBXTYYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c13-7-5-8(14)11(9(15)6-7)16-12(17)10-3-1-2-4-20(10,18)19/h5-6,10H,1-4H2,(H,16,17).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide?
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 368.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).