7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane

C16H16F3NO2S3 — CID 90633074

IUPAC7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H16F3NO2S3/c17-16(18,19)12-3-1-4-13(11-12)25(21,22)20-7-6-15(24-10-8-20)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2
InChIKeyCZWCJIGHMVRSED-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.64
Rot. Bonds3

About 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane

7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane (PubChem CID 90633074) has the molecular formula C16H16F3NO2S3 and a molecular weight of 407.50 g/mol. Its IUPAC name is 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
PubChem CID90633074
Molecular FormulaC16H16F3NO2S3
Molecular Weight407.50 g/mol
Exact Mass407.03
IUPAC Name7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H16F3NO2S3/c17-16(18,19)12-3-1-4-13(11-12)25(21,22)20-7-6-15(24-10-8-20)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2
InChIKeyCZWCJIGHMVRSED-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane (CID 90633074) is 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The InChIKey is CZWCJIGHMVRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S3/c17-16(18,19)12-3-1-4-13(11-12)25(21,22)20-7-6-15(24-10-8-20)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2.
What are the key properties of 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane has a molecular weight of 407.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90633074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).