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

C7H12ClN3O3S — CID 116816594

IUPAC4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCCl)o1
InChIInChI=1S/C7H12ClN3O3S/c1-6-9-10-7(14-6)11-15(12,13)5-3-2-4-8/h2-5H2,1H3,(H,10,11)
InChIKeyPBDMWIATGHARTH-UHFFFAOYSA-N
MW253.71 g/mol
LogP1.14
Rot. Bonds6

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

4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (PubChem CID 116816594) has the molecular formula C7H12ClN3O3S and a molecular weight of 253.71 g/mol. Its IUPAC name is 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
PubChem CID116816594
Molecular FormulaC7H12ClN3O3S
Molecular Weight253.71 g/mol
Exact Mass253.03
IUPAC Name4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCCl)o1
InChIInChI=1S/C7H12ClN3O3S/c1-6-9-10-7(14-6)11-15(12,13)5-3-2-4-8/h2-5H2,1H3,(H,10,11)
InChIKeyPBDMWIATGHARTH-UHFFFAOYSA-N
XLogP1.14
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 51.14
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-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide (CID 116816594) is 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is Cc1nnc(NS(=O)(=O)CCCCCl)o1.
What is the InChIKey of 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
The InChIKey is PBDMWIATGHARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O3S/c1-6-9-10-7(14-6)11-15(12,13)5-3-2-4-8/h2-5H2,1H3,(H,10,11).
What are the key properties of 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide?
4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide has a molecular weight of 253.71 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 116816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).