N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide

C18H18BrN3O3S2 — CID 71590200

IUPACN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H18BrN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3
InChIKeyVOHILSNZWZZVNI-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.47
Rot. Bonds7

About N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide

N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 71590200) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID71590200
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H18BrN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3
InChIKeyVOHILSNZWZZVNI-UHFFFAOYSA-N
XLogP4.47
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (CID 71590200) is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1.
What is the InChIKey of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is VOHILSNZWZZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3.
What are the key properties of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 468.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).