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

C11H12ClN3OS — CID 5311747

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H12ClN3OS/c1-6(2)5-9(16)13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6H,5H2,1-2H3,(H,13,16)
InChIKeyGWLABNPCQKVDDS-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.33
Rot. Bonds3

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

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide (PubChem CID 5311747) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide
PubChem CID5311747
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H12ClN3OS/c1-6(2)5-9(16)13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6H,5H2,1-2H3,(H,13,16)
InChIKeyGWLABNPCQKVDDS-UHFFFAOYSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide (CID 5311747) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide?
The InChIKey is GWLABNPCQKVDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-6(2)5-9(16)13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6H,5H2,1-2H3,(H,13,16).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-methylbutanamide has a molecular weight of 269.76 g/mol, XLogP of 3.33, 3 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)-3-methylbutanamide is sourced from PubChem (CID 5311747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).