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

C25H23Br2N3O3S2 — CID 71590244

IUPACN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)C(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C25H23Br2N3O3S2/c1-17-3-13-23(14-4-17)35(31,32)30(15-19-5-9-21(26)10-6-19)18(2)24-28-29-25(33-24)34-16-20-7-11-22(27)12-8-20/h3-14,18H,15-16H2,1-2H3
InChIKeySGUFKXSWTAJEBK-UHFFFAOYSA-N
MW637.42 g/mol
LogP7.15
Rot. Bonds9

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

N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 71590244) has the molecular formula C25H23Br2N3O3S2 and a molecular weight of 637.42 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID71590244
Molecular FormulaC25H23Br2N3O3S2
Molecular Weight637.42 g/mol
Exact Mass634.95
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)C(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C25H23Br2N3O3S2/c1-17-3-13-23(14-4-17)35(31,32)30(15-19-5-9-21(26)10-6-19)18(2)24-28-29-25(33-24)34-16-20-7-11-22(27)12-8-20/h3-14,18H,15-16H2,1-2H3
InChIKeySGUFKXSWTAJEBK-UHFFFAOYSA-N
XLogP7.15
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.42
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (CID 71590244) is N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)C(C)c2nnc(SCc3ccc(Br)cc3)o2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is SGUFKXSWTAJEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O3S2/c1-17-3-13-23(14-4-17)35(31,32)30(15-19-5-9-21(26)10-6-19)18(2)24-28-29-25(33-24)34-16-20-7-11-22(27)12-8-20/h3-14,18H,15-16H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 637.42 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).