7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

C17H19NO3S — CID 22368314

IUPAC7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccccc1)CCNCC2
InChIInChI=1S/C17H19NO3S/c1-21-16-11-13-7-9-18-10-8-14(13)12-17(16)22(19,20)15-5-3-2-4-6-15/h2-6,11-12,18H,7-10H2,1H3
InChIKeyZXICECAGZLVKEE-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.22
Rot. Bonds3

About 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 22368314) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID22368314
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccccc1)CCNCC2
InChIInChI=1S/C17H19NO3S/c1-21-16-11-13-7-9-18-10-8-14(13)12-17(16)22(19,20)15-5-3-2-4-6-15/h2-6,11-12,18H,7-10H2,1H3
InChIKeyZXICECAGZLVKEE-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 22368314) is 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccccc1)CCNCC2.
What is the InChIKey of 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is ZXICECAGZLVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-16-11-13-7-9-18-10-8-14(13)12-17(16)22(19,20)15-5-3-2-4-6-15/h2-6,11-12,18H,7-10H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 317.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 22368314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).