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

C19H19BrClN3O3S3 — CID 53484191

IUPACN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)o1
InChIInChI=1S/C19H19BrClN3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3
InChIKeyFEOJNHPHTZKVAT-UHFFFAOYSA-N
MW548.94 g/mol
LogP5.55
Rot. Bonds10

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

N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide (PubChem CID 53484191) has the molecular formula C19H19BrClN3O3S3 and a molecular weight of 548.94 g/mol. Its IUPAC name is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide
PubChem CID53484191
Molecular FormulaC19H19BrClN3O3S3
Molecular Weight548.94 g/mol
Exact Mass546.95
IUPAC NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)o1
InChIInChI=1S/C19H19BrClN3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3
InChIKeyFEOJNHPHTZKVAT-UHFFFAOYSA-N
XLogP5.55
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide (CID 53484191) is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)o1.
What is the InChIKey of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide?
The InChIKey is FEOJNHPHTZKVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3.
What are the key properties of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide?
N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide has a molecular weight of 548.94 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 53484191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).