3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C22H19ClN2O5S — CID 50812353

IUPAC3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-3-29-16-7-5-15(6-8-16)25(2)31(27,28)17-9-11-20-18(13-17)22(26)24-19-12-14(23)4-10-21(19)30-20/h4-13H,3H2,1-2H3,(H,24,26)
InChIKeyOBAYMVHHBPGVNA-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.92
Rot. Bonds5

About 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812353) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812353
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-3-29-16-7-5-15(6-8-16)25(2)31(27,28)17-9-11-20-18(13-17)22(26)24-19-12-14(23)4-10-21(19)30-20/h4-13H,3H2,1-2H3,(H,24,26)
InChIKeyOBAYMVHHBPGVNA-UHFFFAOYSA-N
XLogP4.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812416
N-methyl-6-oxo-N-phenyl-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 42648434
N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46341343
N-(4-ethoxyphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 99705186
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N,N-diethylacetamide
CID 7643378
N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812529
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
4-ethoxy-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 99695461
N-(4-ethoxyphenyl)-N-methylpyridine-3-sulfonamide
CID 56794329

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812353) is 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is CCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1.
What is the InChIKey of 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is OBAYMVHHBPGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-3-29-16-7-5-15(6-8-16)25(2)31(27,28)17-9-11-20-18(13-17)22(26)24-19-12-14(23)4-10-21(19)30-20/h4-13H,3H2,1-2H3,(H,24,26).
What are the key properties of 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 458.92 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).