N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C21H19N3O4S — CID 53173570

IUPACN-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C
InChIInChI=1S/C21H19N3O4S/c1-13-6-7-15(11-14(13)2)23-29(26,27)16-8-9-18-17(12-16)21(25)24(3)20-19(28-18)5-4-10-22-20/h4-12,23H,1-3H3
InChIKeyLRUKSLYXJWWDCL-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.88
Rot. Bonds3

About N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173570) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173570
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C
InChIInChI=1S/C21H19N3O4S/c1-13-6-7-15(11-14(13)2)23-29(26,27)16-8-9-18-17(12-16)21(25)24(3)20-19(28-18)5-4-10-22-20/h4-12,23H,1-3H3
InChIKeyLRUKSLYXJWWDCL-UHFFFAOYSA-N
XLogP3.88
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173550
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173599
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173602
N-(4-chlorophenyl)-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173619
5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173623
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
3,4-dimethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 110732709
5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173634
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173685
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173570) is N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is LRUKSLYXJWWDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-6-7-15(11-14(13)2)23-29(26,27)16-8-9-18-17(12-16)21(25)24(3)20-19(28-18)5-4-10-22-20/h4-12,23H,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).