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

C18H17ClF3NO5S2 — CID 121193126

IUPAC7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCC1c1ccccc1Cl
InChIInChI=1S/C18H17ClF3NO5S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-29(17,24)25)30(26,27)14-7-5-13(6-8-14)28-18(20,21)22/h1-8,17H,9-12H2
InChIKeyWQKIIQGJNIDARA-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.79
Rot. Bonds4

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

7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121193126) has the molecular formula C18H17ClF3NO5S2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121193126
Molecular FormulaC18H17ClF3NO5S2
Molecular Weight483.92 g/mol
Exact Mass483.02
IUPAC Name7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCC1c1ccccc1Cl
InChIInChI=1S/C18H17ClF3NO5S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-29(17,24)25)30(26,27)14-7-5-13(6-8-14)28-18(20,21)22/h1-8,17H,9-12H2
InChIKeyWQKIIQGJNIDARA-UHFFFAOYSA-N
XLogP3.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193134
7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193152
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121193165
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
4-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 171678470
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193150

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide (CID 121193126) is 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCC1c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is WQKIIQGJNIDARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO5S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-29(17,24)25)30(26,27)14-7-5-13(6-8-14)28-18(20,21)22/h1-8,17H,9-12H2.
What are the key properties of 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 483.92 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).