N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H21F3N4O4S — CID 23122578

IUPACN-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc3c(c2)OCCN3C)n1
InChIInChI=1S/C22H21F3N4O4S/c1-14-12-26-20(28-34(30,31)19-6-4-3-5-16(19)22(23,24)25)21(27-14)33-13-15-7-8-17-18(11-15)32-10-9-29(17)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28)
InChIKeySGASTYYCCKXLHC-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.01
Rot. Bonds6

About N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122578) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID23122578
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC NameN-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc3c(c2)OCCN3C)n1
InChIInChI=1S/C22H21F3N4O4S/c1-14-12-26-20(28-34(30,31)19-6-4-3-5-16(19)22(23,24)25)21(27-14)33-13-15-7-8-17-18(11-15)32-10-9-29(17)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28)
InChIKeySGASTYYCCKXLHC-UHFFFAOYSA-N
XLogP4.01
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122578) is N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc3c(c2)OCCN3C)n1.
What is the InChIKey of N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SGASTYYCCKXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-14-12-26-20(28-34(30,31)19-6-4-3-5-16(19)22(23,24)25)21(27-14)33-13-15-7-8-17-18(11-15)32-10-9-29(17)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28).
What are the key properties of N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).