4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

C15H15F2NO2S3 — CID 90633072

IUPAC4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1c(F)cccc1F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H15F2NO2S3/c16-11-3-1-4-12(17)15(11)23(19,20)18-7-6-14(22-10-8-18)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2
InChIKeyZBJUVXFPIPSQHN-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.90
Rot. Bonds3

About 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633072) has the molecular formula C15H15F2NO2S3 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633072
Molecular FormulaC15H15F2NO2S3
Molecular Weight375.49 g/mol
Exact Mass375.02
IUPAC Name4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1c(F)cccc1F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H15F2NO2S3/c16-11-3-1-4-12(17)15(11)23(19,20)18-7-6-14(22-10-8-18)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2
InChIKeyZBJUVXFPIPSQHN-UHFFFAOYSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (CID 90633072) is 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(c1c(F)cccc1F)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is ZBJUVXFPIPSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S3/c16-11-3-1-4-12(17)15(11)23(19,20)18-7-6-14(22-10-8-18)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2.
What are the key properties of 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 375.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).