5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide

C17H11ClN2O4S2 — CID 16826884

IUPAC5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C17H11ClN2O4S2/c18-15-7-8-16(25-15)26(22,23)20-10-5-6-13-11(9-10)17(21)19-12-3-1-2-4-14(12)24-13/h1-9,20H,(H,19,21)
InChIKeyPXLQJPLDMWHLEU-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.56
Rot. Bonds3

About 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide

5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide (PubChem CID 16826884) has the molecular formula C17H11ClN2O4S2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
PubChem CID16826884
Molecular FormulaC17H11ClN2O4S2
Molecular Weight406.87 g/mol
Exact Mass405.98
IUPAC Name5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C17H11ClN2O4S2/c18-15-7-8-16(25-15)26(22,23)20-10-5-6-13-11(9-10)17(21)19-12-3-1-2-4-14(12)24-13/h1-9,20H,(H,19,21)
InChIKeyPXLQJPLDMWHLEU-UHFFFAOYSA-N
XLogP4.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
5-chloro-N-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-sulfonamide
CID 59375183
5-chloro-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)thiophene-2-sulfonamide
CID 110405814
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
5-chloro-N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide (CID 16826884) is 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide is O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21.
What is the InChIKey of 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide?
The InChIKey is PXLQJPLDMWHLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4S2/c18-15-7-8-16(25-15)26(22,23)20-10-5-6-13-11(9-10)17(21)19-12-3-1-2-4-14(12)24-13/h1-9,20H,(H,19,21).
What are the key properties of 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide?
5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide has a molecular weight of 406.87 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 16826884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).