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

C21H17ClN2O5S — CID 40889246

IUPAC2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c(Cl)c1
InChIInChI=1S/C21H17ClN2O5S/c1-12-3-6-19-17(9-12)23-21(25)15-10-13(4-7-18(15)29-19)24-30(26,27)20-8-5-14(28-2)11-16(20)22/h3-11,24H,1-2H3,(H,23,25)
InChIKeyRCZHPUNZSFJYCS-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.82
Rot. Bonds4

About 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889246) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889246
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c(Cl)c1
InChIInChI=1S/C21H17ClN2O5S/c1-12-3-6-19-17(9-12)23-21(25)15-10-13(4-7-18(15)29-19)24-30(26,27)20-8-5-14(28-2)11-16(20)22/h3-11,24H,1-2H3,(H,23,25)
InChIKeyRCZHPUNZSFJYCS-UHFFFAOYSA-N
XLogP4.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
2-chloro-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 32672944
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
CID 16820522
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889258
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889246) is 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is RCZHPUNZSFJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-12-3-6-19-17(9-12)23-21(25)15-10-13(4-7-18(15)29-19)24-30(26,27)20-8-5-14(28-2)11-16(20)22/h3-11,24H,1-2H3,(H,23,25).
What are the key properties of 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 444.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).