5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide

C18H17BrClN3O3S — CID 1040608

IUPAC5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl
InChIInChI=1S/C18H17BrClN3O3S/c1-3-23(4-2)27(24,25)16-11-13(7-10-15(16)20)18-22-21-17(26-18)12-5-8-14(19)9-6-12/h5-11H,3-4H2,1-2H3
InChIKeyLMZMURZVCYYPQY-UHFFFAOYSA-N
MW470.78 g/mol
LogP4.85
Rot. Bonds6

About 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide

5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide (PubChem CID 1040608) has the molecular formula C18H17BrClN3O3S and a molecular weight of 470.78 g/mol. Its IUPAC name is 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide
PubChem CID1040608
Molecular FormulaC18H17BrClN3O3S
Molecular Weight470.78 g/mol
Exact Mass468.99
IUPAC Name5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl
InChIInChI=1S/C18H17BrClN3O3S/c1-3-23(4-2)27(24,25)16-11-13(7-10-15(16)20)18-22-21-17(26-18)12-5-8-14(19)9-6-12/h5-11H,3-4H2,1-2H3
InChIKeyLMZMURZVCYYPQY-UHFFFAOYSA-N
XLogP4.85
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide?
The IUPAC name of 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide (CID 1040608) is 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl.
What is the InChIKey of 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide?
The InChIKey is LMZMURZVCYYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3S/c1-3-23(4-2)27(24,25)16-11-13(7-10-15(16)20)18-22-21-17(26-18)12-5-8-14(19)9-6-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide?
5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide has a molecular weight of 470.78 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 1040608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).