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

C9H14ClN3O3S — CID 116815466

IUPAC4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnc(C2CC2)o1
InChIInChI=1S/C9H14ClN3O3S/c10-5-1-2-6-17(14,15)13-9-12-11-8(16-9)7-3-4-7/h7H,1-6H2,(H,12,13)
InChIKeyLCKDNRVPEKFSRC-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.71
Rot. Bonds7

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

4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (PubChem CID 116815466) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
PubChem CID116815466
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnc(C2CC2)o1
InChIInChI=1S/C9H14ClN3O3S/c10-5-1-2-6-17(14,15)13-9-12-11-8(16-9)7-3-4-7/h7H,1-6H2,(H,12,13)
InChIKeyLCKDNRVPEKFSRC-UHFFFAOYSA-N
XLogP1.71
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.71
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-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (CID 116815466) is 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1nnc(C2CC2)o1.
What is the InChIKey of 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The InChIKey is LCKDNRVPEKFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c10-5-1-2-6-17(14,15)13-9-12-11-8(16-9)7-3-4-7/h7H,1-6H2,(H,12,13).
What are the key properties of 4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
4-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide has a molecular weight of 279.75 g/mol, XLogP of 1.71, 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-cyclopropyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 116815466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).