N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H28F3N3O6S — CID 133159964

IUPACN-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2O1
InChIInChI=1S/C32H28F3N3O6S/c33-32(34,35)23-9-6-10-24(19-23)37-45(41,42)26-15-13-25(14-16-26)43-21-30(39)38-20-29(44-28-12-5-4-11-27(28)38)31(40)36-18-17-22-7-2-1-3-8-22/h1-16,19,29,37H,17-18,20-21H2,(H,36,40)
InChIKeyKXOWKDFMMUWZHN-UHFFFAOYSA-N
MW639.65 g/mol
LogP5.04
Rot. Bonds10

About N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159964) has the molecular formula C32H28F3N3O6S and a molecular weight of 639.65 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159964
Molecular FormulaC32H28F3N3O6S
Molecular Weight639.65 g/mol
Exact Mass639.17
IUPAC NameN-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2O1
InChIInChI=1S/C32H28F3N3O6S/c33-32(34,35)23-9-6-10-24(19-23)37-45(41,42)26-15-13-25(14-16-26)43-21-30(39)38-20-29(44-28-12-5-4-11-27(28)38)31(40)36-18-17-22-7-2-1-3-8-22/h1-16,19,29,37H,17-18,20-21H2,(H,36,40)
InChIKeyKXOWKDFMMUWZHN-UHFFFAOYSA-N
XLogP5.04
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159942
(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050799
(2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050718
N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159968
methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159916
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239004
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
N-(2,2-dimethylpropyl)-2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetamide
CID 100800861
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159964) is N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2O1.
What is the InChIKey of N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KXOWKDFMMUWZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O6S/c33-32(34,35)23-9-6-10-24(19-23)37-45(41,42)26-15-13-25(14-16-26)43-21-30(39)38-20-29(44-28-12-5-4-11-27(28)38)31(40)36-18-17-22-7-2-1-3-8-22/h1-16,19,29,37H,17-18,20-21H2,(H,36,40).
What are the key properties of N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 639.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).