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

C26H22F3N3O4S — CID 23122611

IUPACN-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4cc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H22F3N3O4S/c1-32-12-13-35-23-14-17(10-11-22(23)32)16-36-25-21(15-18-6-2-4-8-20(18)30-25)31-37(33,34)24-9-5-3-7-19(24)26(27,28)29/h2-11,14-15,31H,12-13,16H2,1H3
InChIKeyRPOBYMNVNVXJFX-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.46
Rot. Bonds6

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

N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122611) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID23122611
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC NameN-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4cc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H22F3N3O4S/c1-32-12-13-35-23-14-17(10-11-22(23)32)16-36-25-21(15-18-6-2-4-8-20(18)30-25)31-37(33,34)24-9-5-3-7-19(24)26(27,28)29/h2-11,14-15,31H,12-13,16H2,1H3
InChIKeyRPOBYMNVNVXJFX-UHFFFAOYSA-N
XLogP5.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 67071376
8-Ethoxy-5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline
CID 3239518
8-Ethoxy-5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylquinoline
CID 4342249
5-[(4-Benzylpiperazin-1-yl)sulfonyl]-8-ethoxyquinoline
CID 3240135
8-Ethoxy-5-[(4-phenylpiperazin-1-yl)sulfonyl]quinoline
CID 3242540
4,6-Dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline
CID 171347640
8-Ethoxy-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 172434058
N-[2-(quinolin-2-ylmethoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 14127662
N-[3-(quinolin-8-yloxymethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 14127674
N-[2-(quinolin-8-yloxymethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 14127678
4-fluoro-N-[2-(quinolin-8-yloxymethyl)phenyl]benzenesulfonamide
CID 14127681
N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 23122540

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122611) is N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCOc2cc(COc3nc4ccccc4cc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RPOBYMNVNVXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-32-12-13-35-23-14-17(10-11-22(23)32)16-36-25-21(15-18-6-2-4-8-20(18)30-25)31-37(33,34)24-9-5-3-7-19(24)26(27,28)29/h2-11,14-15,31H,12-13,16H2,1H3.
What are the key properties of N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 529.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).