8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol

C18H21NO4S — CID 10712674

IUPAC8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
SMILESCOc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC(O)C2
InChIInChI=1S/C18H21NO4S/c1-13-3-7-17(8-4-13)24(21,22)19-10-9-15(20)11-14-5-6-16(23-2)12-18(14)19/h3-8,12,15,20H,9-11H2,1-2H3
InChIKeyYDNNTMFLTIJCFE-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds3

About 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol

8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol (PubChem CID 10712674) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol.

Molecular Properties

Compound Name8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
PubChem CID10712674
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
SMILESCOc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC(O)C2
InChIInChI=1S/C18H21NO4S/c1-13-3-7-17(8-4-13)24(21,22)19-10-9-15(20)11-14-5-6-16(23-2)12-18(14)19/h3-8,12,15,20H,9-11H2,1-2H3
InChIKeyYDNNTMFLTIJCFE-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
7-methoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
CID 175202252
1-(benzenesulfonyl)-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
CID 110663002
N-[4-[(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]acetamide
CID 110663008
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
2-[(4S)-5-methoxy-7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]ethanol
CID 167543822
7-methoxy-1-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinolin-4-ol
CID 110637203
7-methoxy-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637225
1-(2,5-dimethylphenyl)sulfonyl-6-methoxy-3,4-dihydro-2H-quinolin-4-ol
CID 110636752
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
6-methoxy-1-methyl-2-(4-methylphenyl)-2,3-dihydroindole
CID 57250330

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol?
The IUPAC name of 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol (CID 10712674) is 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol.
What is the SMILES notation for 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol?
The canonical SMILES for 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol is COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC(O)C2.
What is the InChIKey of 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol?
The InChIKey is YDNNTMFLTIJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-3-7-17(8-4-13)24(21,22)19-10-9-15(20)11-14-5-6-16(23-2)12-18(14)19/h3-8,12,15,20H,9-11H2,1-2H3.
What are the key properties of 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol?
8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol has a molecular weight of 347.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol is sourced from PubChem (CID 10712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).