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

C9H4ClF4N3OS — CID 103931845

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)C(F)F
InChIInChI=1S/C9H4ClF4N3OS/c10-3-1-2-4-6(17-19-16-4)5(3)15-8(18)9(13,14)7(11)12/h1-2,7H,(H,15,18)
InChIKeyRBCKVBBYJKWTDV-UHFFFAOYSA-N
MW313.66 g/mol
LogP3.18
Rot. Bonds3

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

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide (PubChem CID 103931845) has the molecular formula C9H4ClF4N3OS and a molecular weight of 313.66 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide
PubChem CID103931845
Molecular FormulaC9H4ClF4N3OS
Molecular Weight313.66 g/mol
Exact Mass312.97
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)C(F)F
InChIInChI=1S/C9H4ClF4N3OS/c10-3-1-2-4-6(17-19-16-4)5(3)15-8(18)9(13,14)7(11)12/h1-2,7H,(H,15,18)
InChIKeyRBCKVBBYJKWTDV-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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)-2,2,3,3-tetrafluoropropanamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide (CID 103931845) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide is O=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)C(F)F.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide?
The InChIKey is RBCKVBBYJKWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF4N3OS/c10-3-1-2-4-6(17-19-16-4)5(3)15-8(18)9(13,14)7(11)12/h1-2,7H,(H,15,18).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3-tetrafluoropropanamide has a molecular weight of 313.66 g/mol, XLogP of 3.18, 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)-2,2,3,3-tetrafluoropropanamide is sourced from PubChem (CID 103931845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).