5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine

C12H16ClN3S — CID 65473471

IUPAC5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
SMILESCCCCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H16ClN3S/c1-2-3-4-5-8-14-11-9(13)6-7-10-12(11)16-17-15-10/h6-7,14H,2-5,8H2,1H3
InChIKeyBVESLMCLGDAAHJ-UHFFFAOYSA-N
MW269.80 g/mol
LogP4.34
Rot. Bonds6

About 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine

5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473471) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
PubChem CID65473471
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
SMILESCCCCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H16ClN3S/c1-2-3-4-5-8-14-11-9(13)6-7-10-12(11)16-17-15-10/h6-7,14H,2-5,8H2,1H3
InChIKeyBVESLMCLGDAAHJ-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine
CID 104535025
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
CID 80842096
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
CID 106066893
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine (CID 65473471) is 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine is CCCCCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine?
The InChIKey is BVESLMCLGDAAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-2-3-4-5-8-14-11-9(13)6-7-10-12(11)16-17-15-10/h6-7,14H,2-5,8H2,1H3.
What are the key properties of 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 269.80 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).