3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide

C23H28FNO2S — CID 23074236

IUPAC3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28FNO2S/c1-3-5-14-23(15-6-4-2)17-28(26,27)21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyMBXMNPQCYCOYEN-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.57
Rot. Bonds7

About 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide

3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 23074236) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID23074236
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28FNO2S/c1-3-5-14-23(15-6-4-2)17-28(26,27)21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyMBXMNPQCYCOYEN-UHFFFAOYSA-N
XLogP5.57
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.57
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-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 23074236) is 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2ccccc2)=N1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is MBXMNPQCYCOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c1-3-5-14-23(15-6-4-2)17-28(26,27)21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3,3-dibutyl-7-fluoro-5-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 401.55 g/mol, XLogP of 5.57, 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-phenyl-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 23074236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).