7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C22H28BrNO3S — CID 18442452

IUPAC7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCC1(CCC)CN(c2ccccc2)c2cc(Br)c(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C22H28BrNO3S/c1-4-11-22(12-5-2)15-24(17-9-7-6-8-10-17)19-13-18(23)20(27-3)14-21(19)28(25,26)16-22/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3
InChIKeyKZLCJQZOYXXEDS-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.97
Rot. Bonds6

About 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 18442452) has the molecular formula C22H28BrNO3S and a molecular weight of 466.44 g/mol. Its IUPAC name is 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID18442452
Molecular FormulaC22H28BrNO3S
Molecular Weight466.44 g/mol
Exact Mass465.10
IUPAC Name7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCC1(CCC)CN(c2ccccc2)c2cc(Br)c(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C22H28BrNO3S/c1-4-11-22(12-5-2)15-24(17-9-7-6-8-10-17)19-13-18(23)20(27-3)14-21(19)28(25,26)16-22/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3
InChIKeyKZLCJQZOYXXEDS-UHFFFAOYSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 18442452) is 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCCC1(CCC)CN(c2ccccc2)c2cc(Br)c(OC)cc2S(=O)(=O)C1.
What is the InChIKey of 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is KZLCJQZOYXXEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO3S/c1-4-11-22(12-5-2)15-24(17-9-7-6-8-10-17)19-13-18(23)20(27-3)14-21(19)28(25,26)16-22/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3.
What are the key properties of 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 466.44 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 18442452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).