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

C23H27FN2O4S — CID 23074237

IUPAC3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C23H27FN2O4S/c1-3-5-12-23(13-6-4-2)16-31(29,30)21-11-10-18(24)15-20(21)22(25-23)17-8-7-9-19(14-17)26(27)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyIZPSOPIJMVERDR-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.48
Rot. Bonds8

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

3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 23074237) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID23074237
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C23H27FN2O4S/c1-3-5-12-23(13-6-4-2)16-31(29,30)21-11-10-18(24)15-20(21)22(25-23)17-8-7-9-19(14-17)26(27)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyIZPSOPIJMVERDR-UHFFFAOYSA-N
XLogP5.48
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 23074237) is 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)=N1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is IZPSOPIJMVERDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-3-5-12-23(13-6-4-2)16-31(29,30)21-11-10-18(24)15-20(21)22(25-23)17-8-7-9-19(14-17)26(27)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 446.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 23074237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).