N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide

C22H28N2O4S — CID 75453686

IUPACN,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2Cc3ccccc3OCC2C)c1
InChIInChI=1S/C22H28N2O4S/c1-5-23(6-2)29(26,27)19-12-11-16(3)20(13-19)22(25)24-14-18-9-7-8-10-21(18)28-15-17(24)4/h7-13,17H,5-6,14-15H2,1-4H3
InChIKeyUJGMVXHIEJZEGQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.45
Rot. Bonds5

About N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide

N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide (PubChem CID 75453686) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
PubChem CID75453686
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2Cc3ccccc3OCC2C)c1
InChIInChI=1S/C22H28N2O4S/c1-5-23(6-2)29(26,27)19-12-11-16(3)20(13-19)22(25)24-14-18-9-7-8-10-21(18)28-15-17(24)4/h7-13,17H,5-6,14-15H2,1-4H3
InChIKeyUJGMVXHIEJZEGQ-UHFFFAOYSA-N
XLogP3.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide (CID 75453686) is N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2Cc3ccccc3OCC2C)c1.
What is the InChIKey of N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide?
The InChIKey is UJGMVXHIEJZEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-23(6-2)29(26,27)19-12-11-16(3)20(13-19)22(25)24-14-18-9-7-8-10-21(18)28-15-17(24)4/h7-13,17H,5-6,14-15H2,1-4H3.
What are the key properties of N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide?
N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 75453686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).