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

C27H27F2N3O3S3 — CID 71590246

IUPACN-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(c1nnc(SCc2ccc(F)cc2)o1)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27F2N3O3S3/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
InChIKeyRLZWOSHLPDDJTB-UHFFFAOYSA-N
MW575.73 g/mol
LogP6.63
Rot. Bonds12

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

N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 71590246) has the molecular formula C27H27F2N3O3S3 and a molecular weight of 575.73 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID71590246
Molecular FormulaC27H27F2N3O3S3
Molecular Weight575.73 g/mol
Exact Mass575.12
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(c1nnc(SCc2ccc(F)cc2)o1)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27F2N3O3S3/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
InChIKeyRLZWOSHLPDDJTB-UHFFFAOYSA-N
XLogP6.63
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (CID 71590246) is N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is CSCCC(c1nnc(SCc2ccc(F)cc2)o1)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is RLZWOSHLPDDJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3S3/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-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 575.73 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).