1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol

C17H27NO3S — CID 154845382

IUPAC1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol
SMILESCCCCC(O)CN1CCc2ccc(S(C)(=O)=O)cc2CC1
InChIInChI=1S/C17H27NO3S/c1-3-4-5-16(19)13-18-10-8-14-6-7-17(22(2,20)21)12-15(14)9-11-18/h6-7,12,16,19H,3-5,8-11,13H2,1-2H3
InChIKeyWDMBJAAEZGEFIZ-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.04
Rot. Bonds6

About 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol

1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol (PubChem CID 154845382) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol.

Molecular Properties

Compound Name1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol
PubChem CID154845382
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol
SMILESCCCCC(O)CN1CCc2ccc(S(C)(=O)=O)cc2CC1
InChIInChI=1S/C17H27NO3S/c1-3-4-5-16(19)13-18-10-8-14-6-7-17(22(2,20)21)12-15(14)9-11-18/h6-7,12,16,19H,3-5,8-11,13H2,1-2H3
InChIKeyWDMBJAAEZGEFIZ-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine
CID 123957043
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 88641424
7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120858501
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
CID 86937206
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol?
The IUPAC name of 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol (CID 154845382) is 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol.
What is the SMILES notation for 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol?
The canonical SMILES for 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol is CCCCC(O)CN1CCc2ccc(S(C)(=O)=O)cc2CC1.
What is the InChIKey of 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol?
The InChIKey is WDMBJAAEZGEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-3-4-5-16(19)13-18-10-8-14-6-7-17(22(2,20)21)12-15(14)9-11-18/h6-7,12,16,19H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol?
1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol has a molecular weight of 325.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol is sourced from PubChem (CID 154845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).