4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide

C12H14ClN3O3S — CID 116814888

IUPAC4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H14ClN3O3S/c13-8-4-5-9-20(17,18)16-12-15-14-11(19-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,16)
InChIKeyQRDWOPOOFGABQM-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.50
Rot. Bonds7

About 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide

4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (PubChem CID 116814888) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
PubChem CID116814888
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H14ClN3O3S/c13-8-4-5-9-20(17,18)16-12-15-14-11(19-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,16)
InChIKeyQRDWOPOOFGABQM-UHFFFAOYSA-N
XLogP2.50
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (CID 116814888) is 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The InChIKey is QRDWOPOOFGABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c13-8-4-5-9-20(17,18)16-12-15-14-11(19-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,16).
What are the key properties of 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide has a molecular weight of 315.78 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 116814888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).