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

C25H21F3N4O4S — CID 23122762

IUPACN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C25H21F3N4O4S/c1-32-12-13-35-21-14-16(10-11-20(21)32)15-36-24-23(29-18-7-3-4-8-19(18)30-24)31-37(33,34)22-9-5-2-6-17(22)25(26,27)28/h2-11,14H,12-13,15H2,1H3,(H,29,31)
InChIKeyOYAKBMPTRSQATE-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.86
Rot. Bonds6

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

N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122762) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID23122762
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC NameN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C25H21F3N4O4S/c1-32-12-13-35-21-14-16(10-11-20(21)32)15-36-24-23(29-18-7-3-4-8-19(18)30-24)31-37(33,34)22-9-5-2-6-17(22)25(26,27)28/h2-11,14H,12-13,15H2,1H3,(H,29,31)
InChIKeyOYAKBMPTRSQATE-UHFFFAOYSA-N
XLogP4.86
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122762) is N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OYAKBMPTRSQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-32-12-13-35-21-14-16(10-11-20(21)32)15-36-24-23(29-18-7-3-4-8-19(18)30-24)31-37(33,34)22-9-5-2-6-17(22)25(26,27)28/h2-11,14H,12-13,15H2,1H3,(H,29,31).
What are the key properties of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).