(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C21H25F2NO2S — CID 22876245

IUPAC(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C21H25F2NO2S/c1-3-5-12-21(4-2)14-27(25,26)19-9-7-6-8-16(19)20(24-21)15-10-11-17(22)18(23)13-15/h6-11,13,20,24H,3-5,12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyJRHPMKPLCOJXLP-LEWJYISDSA-N
MW393.50 g/mol
LogP4.77
Rot. Bonds5

About (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 22876245) has the molecular formula C21H25F2NO2S and a molecular weight of 393.50 g/mol. Its IUPAC name is (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID22876245
Molecular FormulaC21H25F2NO2S
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC Name(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C21H25F2NO2S/c1-3-5-12-21(4-2)14-27(25,26)19-9-7-6-8-16(19)20(24-21)15-10-11-17(22)18(23)13-15/h6-11,13,20,24H,3-5,12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyJRHPMKPLCOJXLP-LEWJYISDSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 22876245) is (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is JRHPMKPLCOJXLP-LEWJYISDSA-N. The full InChI is InChI=1S/C21H25F2NO2S/c1-3-5-12-21(4-2)14-27(25,26)19-9-7-6-8-16(19)20(24-21)15-10-11-17(22)18(23)13-15/h6-11,13,20,24H,3-5,12,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 393.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-butyl-5-(3,4-difluorophenyl)-3-ethyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 22876245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).