9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C18H17ClN2O5S — CID 50812409

IUPAC9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2
InChIInChI=1S/C18H17ClN2O5S/c1-11-2-3-14-16(8-11)26-15-10-13(19)17(9-12(15)18(22)20-14)27(23,24)21-4-6-25-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22)
InChIKeyJAYBJUTXFYLJSB-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.03
Rot. Bonds2

About 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 50812409) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID50812409
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2
InChIInChI=1S/C18H17ClN2O5S/c1-11-2-3-14-16(8-11)26-15-10-13(19)17(9-12(15)18(22)20-14)27(23,24)21-4-6-25-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22)
InChIKeyJAYBJUTXFYLJSB-UHFFFAOYSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812308
9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054402
9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054405
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812289
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812508
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
5-chloro-2,4-bis(morpholin-4-ylsulfonyl)aniline
CID 1161043
3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95081030

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 50812409) is 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2.
What is the InChIKey of 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is JAYBJUTXFYLJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-11-2-3-14-16(8-11)26-15-10-13(19)17(9-12(15)18(22)20-14)27(23,24)21-4-6-25-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22).
What are the key properties of 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 408.86 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 50812409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).