3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

C21H27NO2S — CID 138676989

IUPAC3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCCCC1CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-2-3-4-8-13-18-16-25(23,24)20-15-10-9-14-19(20)21(22-18)17-11-6-5-7-12-17/h5-7,9-12,14-15,18,21-22H,2-4,8,13,16H2,1H3
InChIKeyDROPBHRKEOIVEJ-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.49
Rot. Bonds6

About 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 138676989) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID138676989
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCCCC1CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-2-3-4-8-13-18-16-25(23,24)20-15-10-9-14-19(20)21(22-18)17-11-6-5-7-12-17/h5-7,9-12,14-15,18,21-22H,2-4,8,13,16H2,1H3
InChIKeyDROPBHRKEOIVEJ-UHFFFAOYSA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
2-hexyl-6-phenylpiperidine
CID 102584089
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67831703
2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde
CID 18968825
3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 66049360
(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665635
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
(1R,3R)-3-ethyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228506
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine
CID 65020310

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 138676989) is 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is CCCCCCC1CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is DROPBHRKEOIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-2-3-4-8-13-18-16-25(23,24)20-15-10-9-14-19(20)21(22-18)17-11-6-5-7-12-17/h5-7,9-12,14-15,18,21-22H,2-4,8,13,16H2,1H3.
What are the key properties of 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 357.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 138676989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).