5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine

C15H13F2NO2S2 — CID 9167394

IUPAC5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCSc2ccccc21
InChIInChI=1S/C15H13F2NO2S2/c16-12-7-6-11(10-13(12)17)22(19,20)18-8-3-9-21-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9H2
InChIKeyKIPXCCVUJBRHQZ-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.66
Rot. Bonds2

About 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine

5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 9167394) has the molecular formula C15H13F2NO2S2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID9167394
Molecular FormulaC15H13F2NO2S2
Molecular Weight341.40 g/mol
Exact Mass341.04
IUPAC Name5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCSc2ccccc21
InChIInChI=1S/C15H13F2NO2S2/c16-12-7-6-11(10-13(12)17)22(19,20)18-8-3-9-21-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9H2
InChIKeyKIPXCCVUJBRHQZ-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine (CID 9167394) is 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine is O=S(=O)(c1ccc(F)c(F)c1)N1CCCSc2ccccc21.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is KIPXCCVUJBRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S2/c16-12-7-6-11(10-13(12)17)22(19,20)18-8-3-9-21-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 341.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 9167394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).