7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine

C16H25NO3S — CID 71977187

IUPAC7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc2c(c1)CCCN(CCS(=O)(=O)C(C)C)C2
InChIInChI=1S/C16H25NO3S/c1-13(2)21(18,19)10-9-17-8-4-5-14-11-16(20-3)7-6-15(14)12-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyCNIHRPKVGQADBU-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.27
Rot. Bonds5

About 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine

7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 71977187) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID71977187
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc2c(c1)CCCN(CCS(=O)(=O)C(C)C)C2
InChIInChI=1S/C16H25NO3S/c1-13(2)21(18,19)10-9-17-8-4-5-14-11-16(20-3)7-6-15(14)12-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyCNIHRPKVGQADBU-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
(2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-N,N-dimethylpropanamide
CID 95299825
2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
CID 138003859
1-ethylsulfonyl-7-methoxy-3,4-dihydro-2H-quinoline
CID 110749885
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
CID 89053369
7-(2-piperidin-1-ylethoxy)-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 10430411
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine (CID 71977187) is 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine is COc1ccc2c(c1)CCCN(CCS(=O)(=O)C(C)C)C2.
What is the InChIKey of 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is CNIHRPKVGQADBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(2)21(18,19)10-9-17-8-4-5-14-11-16(20-3)7-6-15(14)12-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 311.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 71977187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).