8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride

C27H29ClF3NO4S — CID 44526981

IUPAC8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
SMILESCCOc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)CCN(C)CC2.Cl
InChIInChI=1S/C27H28F3NO4S.ClH/c1-3-34-25-16-20-12-14-31(2)15-13-21(20)17-26(25)36(32,33)24-10-4-19(5-11-24)18-35-23-8-6-22(7-9-23)27(28,29)30;/h4-11,16-17H,3,12-15,18H2,1-2H3;1H
InChIKeyHTDZFWPBMYYSOI-UHFFFAOYSA-N
MW556.05 g/mol
LogP5.97
Rot. Bonds7

About 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride

8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride (PubChem CID 44526981) has the molecular formula C27H29ClF3NO4S and a molecular weight of 556.05 g/mol. Its IUPAC name is 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
PubChem CID44526981
Molecular FormulaC27H29ClF3NO4S
Molecular Weight556.05 g/mol
Exact Mass555.15
IUPAC Name8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
SMILESCCOc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)CCN(C)CC2.Cl
InChIInChI=1S/C27H28F3NO4S.ClH/c1-3-34-25-16-20-12-14-31(2)15-13-21(20)17-26(25)36(32,33)24-10-4-19(5-11-24)18-35-23-8-6-22(7-9-23)27(28,29)30;/h4-11,16-17H,3,12-15,18H2,1-2H3;1H
InChIKeyHTDZFWPBMYYSOI-UHFFFAOYSA-N
XLogP5.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The IUPAC name of 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride (CID 44526981) is 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride.
What is the SMILES notation for 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The canonical SMILES for 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride is CCOc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)CCN(C)CC2.Cl.
What is the InChIKey of 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The InChIKey is HTDZFWPBMYYSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S.ClH/c1-3-34-25-16-20-12-14-31(2)15-13-21(20)17-26(25)36(32,33)24-10-4-19(5-11-24)18-35-23-8-6-22(7-9-23)27(28,29)30;/h4-11,16-17H,3,12-15,18H2,1-2H3;1H.
What are the key properties of 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride has a molecular weight of 556.05 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride is sourced from PubChem (CID 44526981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).