N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C14H16BrClN2S — CID 106362847

IUPACN-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESClc1cc(Br)ccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C14H16BrClN2S/c15-10-5-6-13(11(16)7-10)18-14-17-12-4-2-1-3-9(12)8-19-14/h5-7,9,12H,1-4,8H2,(H,17,18)
InChIKeyNEKBQIWWEJDDAK-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.18
Rot. Bonds1

About N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362847) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362847
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESClc1cc(Br)ccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C14H16BrClN2S/c15-10-5-6-13(11(16)7-10)18-14-17-12-4-2-1-3-9(12)8-19-14/h5-7,9,12H,1-4,8H2,(H,17,18)
InChIKeyNEKBQIWWEJDDAK-UHFFFAOYSA-N
XLogP5.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

N-(2,4-dibromophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362987
N-(2-bromo-4-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362823
N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362748
N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363814
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363835
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363400
N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363353
N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178851
N-(4-chloro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363834
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362781
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362847) is N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Clc1cc(Br)ccc1NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is NEKBQIWWEJDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c15-10-5-6-13(11(16)7-10)18-14-17-12-4-2-1-3-9(12)8-19-14/h5-7,9,12H,1-4,8H2,(H,17,18).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 359.72 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).