N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide

C12H13BrClNO3S — CID 113418940

IUPACN-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Br)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H13BrClNO3S/c13-9-7-8(4-5-10(9)14)15-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyOKLHAVCTKOLPKS-UHFFFAOYSA-N
MW366.66 g/mol
LogP3.01
Rot. Bonds2

About N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide

N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 113418940) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID113418940
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC NameN-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Br)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H13BrClNO3S/c13-9-7-8(4-5-10(9)14)15-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyOKLHAVCTKOLPKS-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 104537088
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
(2S)-N-(3-bromo-4-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 675422
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 113422106
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide (CID 113418940) is N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1ccc(Cl)c(Br)c1)C1CCCCS1(=O)=O.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is OKLHAVCTKOLPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c13-9-7-8(4-5-10(9)14)15-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11H,1-3,6H2,(H,15,16).
What are the key properties of N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide?
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 366.66 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113418940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).