3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C21H27NO2S — CID 54287043

IUPAC3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3
InChIKeyRUWCWTXHTOBJIA-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.49
Rot. Bonds5

About 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 54287043) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID54287043
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3
InChIKeyRUWCWTXHTOBJIA-UHFFFAOYSA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 54287043) is 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is RUWCWTXHTOBJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 357.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 54287043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).