4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C18H21NO4S — CID 110870627

IUPAC4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C18H21NO4S/c1-13-10-17(22-3)18(11-14(13)2)24(20,21)19-8-9-23-16-7-5-4-6-15(16)12-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyCTJZIPXRSBJWIU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.90
Rot. Bonds3

About 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110870627) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110870627
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C18H21NO4S/c1-13-10-17(22-3)18(11-14(13)2)24(20,21)19-8-9-23-16-7-5-4-6-15(16)12-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyCTJZIPXRSBJWIU-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
CID 61218757
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 20969930
4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870648
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870716
(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711412
4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63666636
N-ethyl-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
CID 71984719
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110412114
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110870627) is 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CTJZIPXRSBJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-10-17(22-3)18(11-14(13)2)24(20,21)19-8-9-23-16-7-5-4-6-15(16)12-19/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 347.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110870627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).