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

C15H16FNO2S3 — CID 90633025

IUPAC4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H16FNO2S3/c16-12-3-5-13(6-4-12)22(18,19)17-8-7-15(21-11-9-17)14-2-1-10-20-14/h1-6,10,15H,7-9,11H2
InChIKeyNDZXZWXHTDBIQJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.76
Rot. Bonds3

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

4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633025) has the molecular formula C15H16FNO2S3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633025
Molecular FormulaC15H16FNO2S3
Molecular Weight357.50 g/mol
Exact Mass357.03
IUPAC Name4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H16FNO2S3/c16-12-3-5-13(6-4-12)22(18,19)17-8-7-15(21-11-9-17)14-2-1-10-20-14/h1-6,10,15H,7-9,11H2
InChIKeyNDZXZWXHTDBIQJ-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (CID 90633025) is 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(c1ccc(F)cc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is NDZXZWXHTDBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S3/c16-12-3-5-13(6-4-12)22(18,19)17-8-7-15(21-11-9-17)14-2-1-10-20-14/h1-6,10,15H,7-9,11H2.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 357.50 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).