6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H17NO3S — CID 21242925

IUPAC6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1c(S(C)(=O)=O)ccc2c1CCNCC2
InChIInChI=1S/C12H17NO3S/c1-16-12-10-6-8-13-7-5-9(10)3-4-11(12)17(2,14)15/h3-4,13H,5-8H2,1-2H3
InChIKeyRUHXJEBYWGMPBT-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.79
Rot. Bonds2

About 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 21242925) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID21242925
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1c(S(C)(=O)=O)ccc2c1CCNCC2
InChIInChI=1S/C12H17NO3S/c1-16-12-10-6-8-13-7-5-9(10)3-4-11(12)17(2,14)15/h3-4,13H,5-8H2,1-2H3
InChIKeyRUHXJEBYWGMPBT-UHFFFAOYSA-N
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 21242925) is 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1c(S(C)(=O)=O)ccc2c1CCNCC2.
What is the InChIKey of 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is RUHXJEBYWGMPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-12-10-6-8-13-7-5-9(10)3-4-11(12)17(2,14)15/h3-4,13H,5-8H2,1-2H3.
What are the key properties of 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 255.34 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 21242925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).