N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27N3O5S — CID 133239344

IUPACN-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S/c1-27-35(32,33)21-14-11-19(12-15-21)13-16-25(30)29-18-24(34-23-10-6-5-9-22(23)29)26(31)28-17-20-7-3-2-4-8-20/h2-12,14-15,24,27H,13,16-18H2,1H3,(H,28,31)
InChIKeyBFWXIXNZCZRVIE-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.64
Rot. Bonds8

About N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239344) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239344
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S/c1-27-35(32,33)21-14-11-19(12-15-21)13-16-25(30)29-18-24(34-23-10-6-5-9-22(23)29)26(31)28-17-20-7-3-2-4-8-20/h2-12,14-15,24,27H,13,16-18H2,1H3,(H,28,31)
InChIKeyBFWXIXNZCZRVIE-UHFFFAOYSA-N
XLogP2.64
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239372
methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239348
N-benzyl-4-[2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179736
(2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100788311
(2R)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061921
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
(2R)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062286
N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159942
(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062277

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239344) is N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNS(=O)(=O)c1ccc(CCC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BFWXIXNZCZRVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-27-35(32,33)21-14-11-19(12-15-21)13-16-25(30)29-18-24(34-23-10-6-5-9-22(23)29)26(31)28-17-20-7-3-2-4-8-20/h2-12,14-15,24,27H,13,16-18H2,1H3,(H,28,31).
What are the key properties of N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).