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

C27H27Br2N3O3S3 — CID 71590247

IUPACN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(c1nnc(SCc2ccc(Br)cc2)o1)N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27Br2N3O3S3/c1-19-3-13-24(14-4-19)38(33,34)32(17-20-5-9-22(28)10-6-20)25(15-16-36-2)26-30-31-27(35-26)37-18-21-7-11-23(29)12-8-21/h3-14,25H,15-18H2,1-2H3
InChIKeyDDHOJQCJPVSACW-UHFFFAOYSA-N
MW697.54 g/mol
LogP7.88
Rot. Bonds12

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

N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 71590247) has the molecular formula C27H27Br2N3O3S3 and a molecular weight of 697.54 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID71590247
Molecular FormulaC27H27Br2N3O3S3
Molecular Weight697.54 g/mol
Exact Mass694.96
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(c1nnc(SCc2ccc(Br)cc2)o1)N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27Br2N3O3S3/c1-19-3-13-24(14-4-19)38(33,34)32(17-20-5-9-22(28)10-6-20)25(15-16-36-2)26-30-31-27(35-26)37-18-21-7-11-23(29)12-8-21/h3-14,25H,15-18H2,1-2H3
InChIKeyDDHOJQCJPVSACW-UHFFFAOYSA-N
XLogP7.88
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (CID 71590247) is N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is CSCCC(c1nnc(SCc2ccc(Br)cc2)o1)N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is DDHOJQCJPVSACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2N3O3S3/c1-19-3-13-24(14-4-19)38(33,34)32(17-20-5-9-22(28)10-6-20)25(15-16-36-2)26-30-31-27(35-26)37-18-21-7-11-23(29)12-8-21/h3-14,25H,15-18H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
N-[(4-bromophenyl)methyl]-N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 697.54 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).