N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H33N3O7S — CID 133239004

IUPACN-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC(C(=O)NCc4ccccc4)Oc4ccccc43)c(C)c2)cc1
InChIInChI=1S/C33H33N3O7S/c1-3-41-26-15-13-25(14-16-26)35-44(39,40)27-17-18-29(23(2)19-27)42-22-32(37)36-21-31(43-30-12-8-7-11-28(30)36)33(38)34-20-24-9-5-4-6-10-24/h4-19,31,35H,3,20-22H2,1-2H3,(H,34,38)
InChIKeyMQQXIZWONYLVDM-UHFFFAOYSA-N
MW615.71 g/mol
LogP4.68
Rot. Bonds11

About N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239004) has the molecular formula C33H33N3O7S and a molecular weight of 615.71 g/mol. Its IUPAC name is N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239004
Molecular FormulaC33H33N3O7S
Molecular Weight615.71 g/mol
Exact Mass615.20
IUPAC NameN-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC(C(=O)NCc4ccccc4)Oc4ccccc43)c(C)c2)cc1
InChIInChI=1S/C33H33N3O7S/c1-3-41-26-15-13-25(14-16-26)35-44(39,40)27-17-18-29(23(2)19-27)42-22-32(37)36-21-31(43-30-12-8-7-11-28(30)36)33(38)34-20-24-9-5-4-6-10-24/h4-19,31,35H,3,20-22H2,1-2H3,(H,34,38)
InChIKeyMQQXIZWONYLVDM-UHFFFAOYSA-N
XLogP4.68
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159968
(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797262
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159916
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159964
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetamide
CID 43875130
(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125047785

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239004) is N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC(C(=O)NCc4ccccc4)Oc4ccccc43)c(C)c2)cc1.
What is the InChIKey of N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MQQXIZWONYLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7S/c1-3-41-26-15-13-25(14-16-26)35-44(39,40)27-17-18-29(23(2)19-27)42-22-32(37)36-21-31(43-30-12-8-7-11-28(30)36)33(38)34-20-24-9-5-4-6-10-24/h4-19,31,35H,3,20-22H2,1-2H3,(H,34,38).
What are the key properties of N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).