N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H22F3N3O4S — CID 11960145

IUPACN-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(COCc2ccc(-c3nccnc3NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3N3O4S/c1-35-21-6-4-5-19(15-21)17-36-16-18-9-11-20(12-10-18)24-25(31-14-13-30-24)32-37(33,34)23-8-3-2-7-22(23)26(27,28)29/h2-15H,16-17H2,1H3,(H,31,32)
InChIKeyUMCDBZJVDNZBCY-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.69
Rot. Bonds9

About N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11960145) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11960145
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC NameN-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(COCc2ccc(-c3nccnc3NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3N3O4S/c1-35-21-6-4-5-19(15-21)17-36-16-18-9-11-20(12-10-18)24-25(31-14-13-30-24)32-37(33,34)23-8-3-2-7-22(23)26(27,28)29/h2-15H,16-17H2,1H3,(H,31,32)
InChIKeyUMCDBZJVDNZBCY-UHFFFAOYSA-N
XLogP5.69
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 11960145) is N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is COc1cccc(COCc2ccc(-c3nccnc3NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UMCDBZJVDNZBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-35-21-6-4-5-19(15-21)17-36-16-18-9-11-20(12-10-18)24-25(31-14-13-30-24)32-37(33,34)23-8-3-2-7-22(23)26(27,28)29/h2-15H,16-17H2,1H3,(H,31,32).
What are the key properties of N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 529.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-methoxyphenyl)methoxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11960145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).