4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C19H12Cl2N2O4S — CID 40889288

IUPAC4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H12Cl2N2O4S/c20-11-1-5-14(6-2-11)28(25,26)23-13-4-8-17-15(10-13)19(24)22-16-9-12(21)3-7-18(16)27-17/h1-10,23H,(H,22,24)
InChIKeyHVHDPGQEXZOJGX-UHFFFAOYSA-N
MW435.29 g/mol
LogP5.15
Rot. Bonds3

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

4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889288) has the molecular formula C19H12Cl2N2O4S and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889288
Molecular FormulaC19H12Cl2N2O4S
Molecular Weight435.29 g/mol
Exact Mass433.99
IUPAC Name4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H12Cl2N2O4S/c20-11-1-5-14(6-2-11)28(25,26)23-13-4-8-17-15(10-13)19(24)22-16-9-12(21)3-7-18(16)27-17/h1-10,23H,(H,22,24)
InChIKeyHVHDPGQEXZOJGX-UHFFFAOYSA-N
XLogP5.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
4-chloro-N-(1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 973584
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
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
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 16826884
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889288) is 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is O=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is HVHDPGQEXZOJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4S/c20-11-1-5-14(6-2-11)28(25,26)23-13-4-8-17-15(10-13)19(24)22-16-9-12(21)3-7-18(16)27-17/h1-10,23H,(H,22,24).
What are the key properties of 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 435.29 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).