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

C18H21NO4S — CID 110870716

IUPAC4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1Cc2ccccc2OC(C)C1
InChIInChI=1S/C18H21NO4S/c1-13-8-9-17(22-3)18(10-13)24(20,21)19-11-14(2)23-16-7-5-4-6-15(16)12-19/h4-10,14H,11-12H2,1-3H3
InChIKeyVRFYITFCAQNTBE-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.98
Rot. Bonds3

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

4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110870716) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110870716
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1Cc2ccccc2OC(C)C1
InChIInChI=1S/C18H21NO4S/c1-13-8-9-17(22-3)18(10-13)24(20,21)19-11-14(2)23-16-7-5-4-6-15(16)12-19/h4-10,14H,11-12H2,1-3H3
InChIKeyVRFYITFCAQNTBE-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870709
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110870716) is 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(C)cc1S(=O)(=O)N1Cc2ccccc2OC(C)C1.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VRFYITFCAQNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-8-9-17(22-3)18(10-13)24(20,21)19-11-14(2)23-16-7-5-4-6-15(16)12-19/h4-10,14H,11-12H2,1-3H3.
What are the key properties of 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 347.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110870716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).