N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27N3O5S — CID 133260877

IUPACN-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S/c1-3-35(32,33)28(2)21-15-13-20(14-16-21)26(31)29-18-24(34-23-12-8-7-11-22(23)29)25(30)27-17-19-9-5-4-6-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,27,30)
InChIKeyNOCBXSRYBDYGSL-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.20
Rot. Bonds7

About N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133260877) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133260877
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S/c1-3-35(32,33)28(2)21-15-13-20(14-16-21)26(31)29-18-24(34-23-12-8-7-11-22(23)29)25(30)27-17-19-9-5-4-6-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,27,30)
InChIKeyNOCBXSRYBDYGSL-UHFFFAOYSA-N
XLogP3.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239397
(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100765137
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
(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
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
CID 100785453
4-acetyl-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42938457
4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133260877) is N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N(C)c1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NOCBXSRYBDYGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-35(32,33)28(2)21-15-13-20(14-16-21)26(31)29-18-24(34-23-12-8-7-11-22(23)29)25(30)27-17-19-9-5-4-6-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133260877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).