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

C14H17Cl2N3S — CID 64746394

IUPAC5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine
SMILESCC1CCC(Nc2c(Cl)cc(Cl)c3nsnc23)CC1C
InChIInChI=1S/C14H17Cl2N3S/c1-7-3-4-9(5-8(7)2)17-12-10(15)6-11(16)13-14(12)19-20-18-13/h6-9,17H,3-5H2,1-2H3
InChIKeyBEYPPKNTWXGXBF-UHFFFAOYSA-N
MW330.28 g/mol
LogP5.23
Rot. Bonds2

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

5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 64746394) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID64746394
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine
SMILESCC1CCC(Nc2c(Cl)cc(Cl)c3nsnc23)CC1C
InChIInChI=1S/C14H17Cl2N3S/c1-7-3-4-9(5-8(7)2)17-12-10(15)6-11(16)13-14(12)19-20-18-13/h6-9,17H,3-5H2,1-2H3
InChIKeyBEYPPKNTWXGXBF-UHFFFAOYSA-N
XLogP5.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine (CID 64746394) is 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine is CC1CCC(Nc2c(Cl)cc(Cl)c3nsnc23)CC1C.
What is the InChIKey of 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is BEYPPKNTWXGXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3S/c1-7-3-4-9(5-8(7)2)17-12-10(15)6-11(16)13-14(12)19-20-18-13/h6-9,17H,3-5H2,1-2H3.
What are the key properties of 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 330.28 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(3,4-dimethylcyclohexyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 64746394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).