N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C21H18N2O5S — CID 50812416

IUPACN-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C21H18N2O5S/c1-23(14-7-9-15(27-2)10-8-14)29(25,26)16-11-12-19-17(13-16)21(24)22-18-5-3-4-6-20(18)28-19/h3-13H,1-2H3,(H,22,24)
InChIKeyAODZJORXBJRKGE-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.88
Rot. Bonds4

About N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812416) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812416
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C21H18N2O5S/c1-23(14-7-9-15(27-2)10-8-14)29(25,26)16-11-12-19-17(13-16)21(24)22-18-5-3-4-6-20(18)28-19/h3-13H,1-2H3,(H,22,24)
InChIKeyAODZJORXBJRKGE-UHFFFAOYSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-6-oxo-N-phenyl-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 42648434
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812353
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
N-(4-methoxyphenyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239722
N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812529
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812342
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-2-yl)benzenesulfonamide
CID 67760365
N,N-diethyl-9-(2-methoxyphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097113
N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 56587385
3-hydroxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 81258864
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097198

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812416) is N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is AODZJORXBJRKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-23(14-7-9-15(27-2)10-8-14)29(25,26)16-11-12-19-17(13-16)21(24)22-18-5-3-4-6-20(18)28-19/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 410.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).