N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide

C12H14BrNO3S — CID 113422098

IUPACN-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14BrNO3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8H2,(H,14,15)
InChIKeyLBRBNVWFFLXVKB-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.35
Rot. Bonds2

About N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide

N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 113422098) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID113422098
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC NameN-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14BrNO3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8H2,(H,14,15)
InChIKeyLBRBNVWFFLXVKB-UHFFFAOYSA-N
XLogP2.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide (CID 113422098) is N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1ccc(Br)cc1)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is LBRBNVWFFLXVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8H2,(H,14,15).
What are the key properties of N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide?
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 332.22 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113422098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).