3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide

C24H30FNO2S — CID 20678423

IUPAC3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc(C)c2)=N1
InChIInChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29(27,28)22-12-11-20(25)16-21(22)23(26-24)19-10-8-9-18(3)15-19/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyJAFPUBKIEXXFPE-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.88
Rot. Bonds7

About 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide

3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 20678423) has the molecular formula C24H30FNO2S and a molecular weight of 415.57 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID20678423
Molecular FormulaC24H30FNO2S
Molecular Weight415.57 g/mol
Exact Mass415.20
IUPAC Name3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc(C)c2)=N1
InChIInChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29(27,28)22-12-11-20(25)16-21(22)23(26-24)19-10-8-9-18(3)15-19/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyJAFPUBKIEXXFPE-UHFFFAOYSA-N
XLogP5.88
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 20678423) is 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc(C)c2)=N1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is JAFPUBKIEXXFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29(27,28)22-12-11-20(25)16-21(22)23(26-24)19-10-8-9-18(3)15-19/h8-12,15-16H,4-7,13-14,17H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 415.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-(3-methylphenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 20678423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).