5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine

C14H19Cl2N3S — CID 65475057

IUPAC5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine
SMILESCCCCC(CC)CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C14H19Cl2N3S/c1-3-5-6-9(4-2)8-17-12-10(15)7-11(16)13-14(12)19-20-18-13/h7,9,17H,3-6,8H2,1-2H3
InChIKeyZGLHPOCITLYPSK-UHFFFAOYSA-N
MW332.30 g/mol
LogP5.63
Rot. Bonds7

About 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475057) has the molecular formula C14H19Cl2N3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65475057
Molecular FormulaC14H19Cl2N3S
Molecular Weight332.30 g/mol
Exact Mass331.07
IUPAC Name5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine
SMILESCCCCC(CC)CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C14H19Cl2N3S/c1-3-5-6-9(4-2)8-17-12-10(15)7-11(16)13-14(12)19-20-18-13/h7,9,17H,3-6,8H2,1-2H3
InChIKeyZGLHPOCITLYPSK-UHFFFAOYSA-N
XLogP5.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.30
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474670
5-N-(2-ethylhexyl)-1,2-thiazole-3,5-diamine
CID 107819500
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740915
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
CID 65475339
4-bromo-2-chloro-N-(2-ethylhexyl)aniline
CID 63489227
4-chloro-N-(2-ethylhexyl)-2,5-dimethoxyaniline
CID 63487753
5,7-dichloro-N-[(2-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740914
N-(2-ethylhexyl)-4-methyl-1,3-thiazol-2-amine
CID 107816461
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
4-chloro-N-(2-ethylhexyl)-2-fluoroaniline
CID 55197144
5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 66131112
4-bromo-2,6-dichloro-N-(2-ethylbutyl)aniline
CID 28993156

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine (CID 65475057) is 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine is CCCCC(CC)CNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ZGLHPOCITLYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3S/c1-3-5-6-9(4-2)8-17-12-10(15)7-11(16)13-14(12)19-20-18-13/h7,9,17H,3-6,8H2,1-2H3.
What are the key properties of 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 332.30 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).