8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine

C13H17NO3S — CID 23331366

IUPAC8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine
SMILESCOc1ccc2c(c1)CC(C)N(S(C)(=O)=O)C=C2
InChIInChI=1S/C13H17NO3S/c1-10-8-12-9-13(17-2)5-4-11(12)6-7-14(10)18(3,15)16/h4-7,9-10H,8H2,1-3H3
InChIKeyNSUSZJXKOLZMGP-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.87
Rot. Bonds2

About 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine

8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine (PubChem CID 23331366) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine.

Molecular Properties

Compound Name8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine
PubChem CID23331366
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine
SMILESCOc1ccc2c(c1)CC(C)N(S(C)(=O)=O)C=C2
InChIInChI=1S/C13H17NO3S/c1-10-8-12-9-13(17-2)5-4-11(12)6-7-14(10)18(3,15)16/h4-7,9-10H,8H2,1-3H3
InChIKeyNSUSZJXKOLZMGP-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-methyl-2,3-dihydroindol-1-amine
CID 154110611
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CID 46831330
(2R,5R)-1-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2,5-dimethylpyrrolidine
CID 69028967
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
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CID 7456409
1-(2,4-dimethoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 19683272
1-(6-methoxynaphthalen-2-yl)sulfonyl-2-methyl-2,3-dihydroindole
CID 56727561
2-(2,5-dimethoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750681
3,7-dimethoxy-1H-naphthalen-2-one
CID 142704894
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706
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CID 133239527

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine?
The IUPAC name of 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine (CID 23331366) is 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine.
What is the SMILES notation for 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine?
The canonical SMILES for 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine is COc1ccc2c(c1)CC(C)N(S(C)(=O)=O)C=C2.
What is the InChIKey of 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine?
The InChIKey is NSUSZJXKOLZMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-8-12-9-13(17-2)5-4-11(12)6-7-14(10)18(3,15)16/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine?
8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine has a molecular weight of 267.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine is sourced from PubChem (CID 23331366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).