N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27N3O6S — CID 133239397

IUPACN-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C26H27N3O6S/c1-28(2)36(32,33)24-15-19(13-14-22(24)34-3)26(31)29-17-23(35-21-12-8-7-11-20(21)29)25(30)27-16-18-9-5-4-6-10-18/h4-15,23H,16-17H2,1-3H3,(H,27,30)
InChIKeyKYEOYSWSFOQLTL-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.67
Rot. Bonds7

About N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239397) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239397
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C26H27N3O6S/c1-28(2)36(32,33)24-15-19(13-14-22(24)34-3)26(31)29-17-23(35-21-12-8-7-11-20(21)29)25(30)27-16-18-9-5-4-6-10-18/h4-15,23H,16-17H2,1-3H3,(H,27,30)
InChIKeyKYEOYSWSFOQLTL-UHFFFAOYSA-N
XLogP2.67
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048039
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009
N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179939
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260877
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100765137
N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159277
(2S)-N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797020
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239397) is N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KYEOYSWSFOQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-28(2)36(32,33)24-15-19(13-14-22(24)34-3)26(31)29-17-23(35-21-12-8-7-11-20(21)29)25(30)27-16-18-9-5-4-6-10-18/h4-15,23H,16-17H2,1-3H3,(H,27,30).
What are the key properties of N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).