N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide

C12H14ClN3OS — CID 17017839

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide
SMILESCCCCCC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H14ClN3OS/c1-2-3-4-5-10(17)14-11-8(13)6-7-9-12(11)16-18-15-9/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyBOIDWELGRDDDKP-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.86
Rot. Bonds5

About N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide (PubChem CID 17017839) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide
PubChem CID17017839
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide
SMILESCCCCCC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H14ClN3OS/c1-2-3-4-5-10(17)14-11-8(13)6-7-9-12(11)16-18-15-9/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyBOIDWELGRDDDKP-UHFFFAOYSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide (CID 17017839) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide is CCCCCC(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide?
The InChIKey is BOIDWELGRDDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-2-3-4-5-10(17)14-11-8(13)6-7-9-12(11)16-18-15-9/h6-7H,2-5H2,1H3,(H,14,17).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide has a molecular weight of 283.78 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)hexanamide is sourced from PubChem (CID 17017839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).