N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C22H20N2O4S — CID 50812342

IUPACN-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1C(=O)N2
InChIInChI=1S/C22H20N2O4S/c1-15-8-10-19-21(12-15)28-20-11-9-17(13-18(20)22(25)23-19)29(26,27)24(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyQGWMWDSQVXXAKW-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.17
Rot. Bonds4

About N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812342) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812342
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1C(=O)N2
InChIInChI=1S/C22H20N2O4S/c1-15-8-10-19-21(12-15)28-20-11-9-17(13-18(20)22(25)23-19)29(26,27)24(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyQGWMWDSQVXXAKW-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812529
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812508
N-methyl-6-oxo-N-phenyl-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 42648434
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820520
N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812416
N-benzyl-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760655
N-benzyl-N-methyl-2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-sulfonamide
CID 58932585
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
N-benzyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 1358127
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812342) is N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1C(=O)N2.
What is the InChIKey of N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is QGWMWDSQVXXAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-8-10-19-21(12-15)28-20-11-9-17(13-18(20)22(25)23-19)29(26,27)24(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).