N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H21F3N4O3S — CID 11960336

IUPACN-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(CN2CCOc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O3S/c27-26(28,29)20-5-1-4-8-23(20)37(34,35)32-25-24(30-13-14-31-25)19-11-9-18(10-12-19)17-33-15-16-36-22-7-3-2-6-21(22)33/h1-14H,15-17H2,(H,31,32)
InChIKeyJVMPYBKXCOJXKQ-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.36
Rot. Bonds6

About N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11960336) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11960336
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC NameN-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(CN2CCOc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O3S/c27-26(28,29)20-5-1-4-8-23(20)37(34,35)32-25-24(30-13-14-31-25)19-11-9-18(10-12-19)17-33-15-16-36-22-7-3-2-6-21(22)33/h1-14H,15-17H2,(H,31,32)
InChIKeyJVMPYBKXCOJXKQ-UHFFFAOYSA-N
XLogP5.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-amino-3-(4-morpholinophenyl)-6-quinolyl]-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 66806967
N-[5-(2-amino-3-phenyl-quinoxalin-6-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 76332568
N-[5-(2-amino-3-phenyl-1,7-naphthyridin-6-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 76336173
N-{3-[4-(4-Fluoro-phenoxymethyl)-phenyl]-pyrazin-2-yl}-2-trifluoromethyl-benzenesulfonamide
CID 11960238
N-{3-[4-(6-Chloro-pyridin-3-yloxymethyl)-phenyl]-pyrazin-2-yl}-2-trifluoromethyl-benzenesulfonamide
CID 11960338
N-(pyrazin-2-yl)-4-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide
CID 71711366
N-pyridin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711487
4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711554
N-[5-(6-amino-7-phenyl-1,5-naphthyridin-2-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 76325343
N-[3-(4-{[(3-methoxybenzyl)oxy]methyl}phenyl)pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 11960145
4-phenoxy-N-{3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl}benzenesulfonamide
CID 11960148
4-methyl-N-{3-[4-({methyl[4-(trifluoromethoxy)phenyl]amino}-methyl)phenyl]pyrazin-2-yl}benzenesulfonamide
CID 11960234

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 11960336) is N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nccnc1-c1ccc(CN2CCOc3ccccc32)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JVMPYBKXCOJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c27-26(28,29)20-5-1-4-8-23(20)37(34,35)32-25-24(30-13-14-31-25)19-11-9-18(10-12-19)17-33-15-16-36-22-7-3-2-6-21(22)33/h1-14H,15-17H2,(H,31,32).
What are the key properties of N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 526.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11960336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).