diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium

C22H29N2O4S+ — CID 123497833

IUPACdiethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium
SMILESCC[N+](C=O)(CC)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)CCO2
InChIInChI=1S/C22H29N2O4S/c1-4-24(5-2,17-25)16-19-8-11-22-20(14-19)15-23(12-13-28-22)29(26,27)21-9-6-18(3)7-10-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3/q+1
InChIKeyOBSKPELKNDTNCQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.09
Rot. Bonds7

About diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium

diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium (PubChem CID 123497833) has the molecular formula C22H29N2O4S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium
PubChem CID123497833
Molecular FormulaC22H29N2O4S+
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Namediethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium
SMILESCC[N+](C=O)(CC)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)CCO2
InChIInChI=1S/C22H29N2O4S/c1-4-24(5-2,17-25)16-19-8-11-22-20(14-19)15-23(12-13-28-22)29(26,27)21-9-6-18(3)7-10-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3/q+1
InChIKeyOBSKPELKNDTNCQ-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 123596344
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647156
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657
4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870648
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294

Frequently Asked Questions

What is the IUPAC name of diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium?
The IUPAC name of diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium (CID 123497833) is diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium.
What is the SMILES notation for diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium?
The canonical SMILES for diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium is CC[N+](C=O)(CC)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)CCO2.
What is the InChIKey of diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium?
The InChIKey is OBSKPELKNDTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O4S/c1-4-24(5-2,17-25)16-19-8-11-22-20(14-19)15-23(12-13-28-22)29(26,27)21-9-6-18(3)7-10-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3/q+1.
What are the key properties of diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium?
diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium has a molecular weight of 417.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium is sourced from PubChem (CID 123497833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).