N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine

C11H13BrClNO2S — CID 81264155

IUPACN-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C11H13BrClNO2S/c12-10-7-8(13)1-2-11(10)14-9-3-5-17(15,16)6-4-9/h1-2,7,9,14H,3-6H2
InChIKeyIZZGHEHMYZPGII-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.09
Rot. Bonds2

About N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine

N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine (PubChem CID 81264155) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
PubChem CID81264155
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC NameN-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C11H13BrClNO2S/c12-10-7-8(13)1-2-11(10)14-9-3-5-17(15,16)6-4-9/h1-2,7,9,14H,3-6H2
InChIKeyIZZGHEHMYZPGII-UHFFFAOYSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 115511498
N-(2-bromo-4-chlorophenyl)thian-4-amine
CID 81263833
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine
CID 60944184
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
4-chloro-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
CID 43745911
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 63037005

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine (CID 81264155) is N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine?
The InChIKey is IZZGHEHMYZPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c12-10-7-8(13)1-2-11(10)14-9-3-5-17(15,16)6-4-9/h1-2,7,9,14H,3-6H2.
What are the key properties of N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine?
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine has a molecular weight of 338.65 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 81264155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).