N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C22H19ClN2O4S — CID 50812508

IUPACN-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)Cc3ccccc3)c(Cl)cc1O2
InChIInChI=1S/C22H19ClN2O4S/c1-14-8-9-19-18(10-14)24-22(26)16-11-21(17(23)12-20(16)29-19)30(27,28)25(2)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyRPIFCKTUFYNSDZ-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.83
Rot. Bonds4

About N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812508) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812508
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC NameN-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)Cc3ccccc3)c(Cl)cc1O2
InChIInChI=1S/C22H19ClN2O4S/c1-14-8-9-19-18(10-14)24-22(26)16-11-21(17(23)12-20(16)29-19)30(27,28)25(2)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyRPIFCKTUFYNSDZ-UHFFFAOYSA-N
XLogP4.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812289
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812342
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
CID 16820522
9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812308
N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097394
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820520
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097198
9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097191
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
N-benzyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 1358127
N-[(4-bromophenyl)methyl]-2-chloro-N,4-dimethylbenzenesulfonamide
CID 32675568
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812508) is N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)Cc3ccccc3)c(Cl)cc1O2.
What is the InChIKey of N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is RPIFCKTUFYNSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-14-8-9-19-18(10-14)24-22(26)16-11-21(17(23)12-20(16)29-19)30(27,28)25(2)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,26).
What are the key properties of N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 442.92 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).