N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C25H19F3N4O4S — CID 11960144

IUPACN-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(CNc2ccc3c(c2)OCO3)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4S/c26-25(27,28)19-3-1-2-4-22(19)37(33,34)32-24-23(29-11-12-30-24)17-7-5-16(6-8-17)14-31-18-9-10-20-21(13-18)36-15-35-20/h1-13,31H,14-15H2,(H,30,32)
InChIKeyUORDNOQGYTYXLZ-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.30
Rot. Bonds7

About N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11960144) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11960144
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC NameN-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(CNc2ccc3c(c2)OCO3)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4S/c26-25(27,28)19-3-1-2-4-22(19)37(33,34)32-24-23(29-11-12-30-24)17-7-5-16(6-8-17)14-31-18-9-10-20-21(13-18)36-15-35-20/h1-13,31H,14-15H2,(H,30,32)
InChIKeyUORDNOQGYTYXLZ-UHFFFAOYSA-N
XLogP5.30
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 11960144) is N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nccnc1-c1ccc(CNc2ccc3c(c2)OCO3)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UORDNOQGYTYXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c26-25(27,28)19-3-1-2-4-22(19)37(33,34)32-24-23(29-11-12-30-24)17-7-5-16(6-8-17)14-31-18-9-10-20-21(13-18)36-15-35-20/h1-13,31H,14-15H2,(H,30,32).
What are the key properties of N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11960144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).