N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide

C22H19N3O6S — CID 40889384

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc1O2
InChIInChI=1S/C22H19N3O6S/c1-13-4-8-20-18(10-13)24(3)22(26)17-11-15(6-9-19(17)31-20)23-32(29,30)21-12-16(25(27)28)7-5-14(21)2/h4-12,23H,1-3H3
InChIKeyASRJQTOHLSXPQW-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.39
Rot. Bonds4

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 40889384) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID40889384
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc1O2
InChIInChI=1S/C22H19N3O6S/c1-13-4-8-20-18(10-13)24(3)22(26)17-11-15(6-9-19(17)31-20)23-32(29,30)21-12-16(25(27)28)7-5-14(21)2/h4-12,23H,1-3H3
InChIKeyASRJQTOHLSXPQW-UHFFFAOYSA-N
XLogP4.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
CID 40889359
1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889392
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide (CID 40889384) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ASRJQTOHLSXPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-13-4-8-20-18(10-13)24(3)22(26)17-11-15(6-9-19(17)31-20)23-32(29,30)21-12-16(25(27)28)7-5-14(21)2/h4-12,23H,1-3H3.
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 40889384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).