N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C24H23F3N4O4S — CID 57441840

IUPACN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4c(nc3NS(=O)(=O)c3ccccc3C(F)(F)F)CCC4)ccc21
InChIInChI=1S/C24H23F3N4O4S/c1-31-11-12-34-20-13-15(9-10-19(20)31)14-35-23-22(28-17-6-4-7-18(17)29-23)30-36(32,33)21-8-3-2-5-16(21)24(25,26)27/h2-3,5,8-10,13H,4,6-7,11-12,14H2,1H3,(H,28,30)
InChIKeyHNEXHFPRIFVJSL-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57441840) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57441840
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC NameN-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4c(nc3NS(=O)(=O)c3ccccc3C(F)(F)F)CCC4)ccc21
InChIInChI=1S/C24H23F3N4O4S/c1-31-11-12-34-20-13-15(9-10-19(20)31)14-35-23-22(28-17-6-4-7-18(17)29-23)30-36(32,33)21-8-3-2-5-16(21)24(25,26)27/h2-3,5,8-10,13H,4,6-7,11-12,14H2,1H3,(H,28,30)
InChIKeyHNEXHFPRIFVJSL-UHFFFAOYSA-N
XLogP4.19
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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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]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57441840) is N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCOc2cc(COc3nc4c(nc3NS(=O)(=O)c3ccccc3C(F)(F)F)CCC4)ccc21.
What is the InChIKey of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HNEXHFPRIFVJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-31-11-12-34-20-13-15(9-10-19(20)31)14-35-23-22(28-17-6-4-7-18(17)29-23)30-36(32,33)21-8-3-2-5-16(21)24(25,26)27/h2-3,5,8-10,13H,4,6-7,11-12,14H2,1H3,(H,28,30).
What are the key properties of N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 520.53 g/mol, XLogP of 4.19, 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]-6,7-dihydro-5H-cyclopenta[b]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57441840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).