7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane

C18H18F3NO3S2 — CID 73169058

IUPAC7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H18F3NO3S2/c19-18(20,21)25-15-8-4-5-9-17(15)27(23,24)22-11-10-16(26-13-12-22)14-6-2-1-3-7-14/h1-9,16H,10-13H2
InChIKeyPFVOLLBDLRFFJK-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.45
Rot. Bonds4

About 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane

7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane (PubChem CID 73169058) has the molecular formula C18H18F3NO3S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
PubChem CID73169058
Molecular FormulaC18H18F3NO3S2
Molecular Weight417.47 g/mol
Exact Mass417.07
IUPAC Name7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H18F3NO3S2/c19-18(20,21)25-15-8-4-5-9-17(15)27(23,24)22-11-10-16(26-13-12-22)14-6-2-1-3-7-14/h1-9,16H,10-13H2
InChIKeyPFVOLLBDLRFFJK-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane (CID 73169058) is 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The InChIKey is PFVOLLBDLRFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S2/c19-18(20,21)25-15-8-4-5-9-17(15)27(23,24)22-11-10-16(26-13-12-22)14-6-2-1-3-7-14/h1-9,16H,10-13H2.
What are the key properties of 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane has a molecular weight of 417.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 73169058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).