7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C26H28FNO3S — CID 11396846

IUPAC7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(C)c(F)c3)cc1)CCN(C)CC2
InChIInChI=1S/C26H28FNO3S/c1-18-4-5-20(15-24(18)27)14-19-6-8-23(9-7-19)32(29,30)26-17-22-11-13-28(2)12-10-21(22)16-25(26)31-3/h4-9,15-17H,10-14H2,1-3H3
InChIKeyZQOWUBUFEHAMIJ-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.60
Rot. Bonds5

About 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11396846) has the molecular formula C26H28FNO3S and a molecular weight of 453.58 g/mol. Its IUPAC name is 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11396846
Molecular FormulaC26H28FNO3S
Molecular Weight453.58 g/mol
Exact Mass453.18
IUPAC Name7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(C)c(F)c3)cc1)CCN(C)CC2
InChIInChI=1S/C26H28FNO3S/c1-18-4-5-20(15-24(18)27)14-19-6-8-23(9-7-19)32(29,30)26-17-22-11-13-28(2)12-10-21(22)16-25(26)31-3/h4-9,15-17H,10-14H2,1-3H3
InChIKeyZQOWUBUFEHAMIJ-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 11396846) is 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(C)c(F)c3)cc1)CCN(C)CC2.
What is the InChIKey of 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ZQOWUBUFEHAMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S/c1-18-4-5-20(15-24(18)27)14-19-6-8-23(9-7-19)32(29,30)26-17-22-11-13-28(2)12-10-21(22)16-25(26)31-3/h4-9,15-17H,10-14H2,1-3H3.
What are the key properties of 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 453.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11396846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).