1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

C21H17FN2O4S — CID 40889258

IUPAC1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc1O2
InChIInChI=1S/C21H17FN2O4S/c1-13-2-8-20-18(10-13)23-21(25)17-11-16(7-9-19(17)28-20)24-29(26,27)12-14-3-5-15(22)6-4-14/h2-11,24H,12H2,1H3,(H,23,25)
InChIKeySDDNSFAMEJNYBO-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40889258) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
PubChem CID40889258
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc1O2
InChIInChI=1S/C21H17FN2O4S/c1-13-2-8-20-18(10-13)23-21(25)17-11-16(7-9-19(17)28-20)24-29(26,27)12-14-3-5-15(22)6-4-14/h2-11,24H,12H2,1H3,(H,23,25)
InChIKeySDDNSFAMEJNYBO-UHFFFAOYSA-N
XLogP4.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
CID 16820522
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820520
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide
CID 158113712
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110778103
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (CID 40889258) is 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc1O2.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is SDDNSFAMEJNYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-13-2-8-20-18(10-13)23-21(25)17-11-16(7-9-19(17)28-20)24-29(26,27)12-14-3-5-15(22)6-4-14/h2-11,24H,12H2,1H3,(H,23,25).
What are the key properties of 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40889258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).