9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C23H22N2O6S — CID 53097198

IUPAC9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C23H22N2O6S/c1-14-5-10-19-18(11-14)24-23(26)17-12-22(32(27,28)25(2)3)21(13-20(17)31-19)30-16-8-6-15(29-4)7-9-16/h5-13H,1-4H3,(H,24,26)
InChIKeySPUCODFMNJSURS-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.40
Rot. Bonds5

About 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097198) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097198
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C23H22N2O6S/c1-14-5-10-19-18(11-14)24-23(26)17-12-22(32(27,28)25(2)3)21(13-20(17)31-19)30-16-8-6-15(29-4)7-9-16/h5-13H,1-4H3,(H,24,26)
InChIKeySPUCODFMNJSURS-UHFFFAOYSA-N
XLogP4.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097394
9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097191
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097392
9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812289
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812508
N,N-diethyl-9-(2-methoxyphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097113

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097198) is 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is COc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1.
What is the InChIKey of 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is SPUCODFMNJSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-14-5-10-19-18(11-14)24-23(26)17-12-22(32(27,28)25(2)3)21(13-20(17)31-19)30-16-8-6-15(29-4)7-9-16/h5-13H,1-4H3,(H,24,26).
What are the key properties of 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 454.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).