7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide

C20H22ClNO4S2 — CID 121193150

IUPAC7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-16-6-8-17(9-7-16)11-14-28(25,26)22-12-10-20(27(23,24)15-13-22)18-4-2-3-5-19(18)21/h2-9,11,14,20H,10,12-13,15H2,1H3/b14-11+
InChIKeyYKUFFMIYOVNHKR-SDNWHVSQSA-N
MW439.99 g/mol
LogP3.81
Rot. Bonds4

About 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide

7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121193150) has the molecular formula C20H22ClNO4S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121193150
Molecular FormulaC20H22ClNO4S2
Molecular Weight439.99 g/mol
Exact Mass439.07
IUPAC Name7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-16-6-8-17(9-7-16)11-14-28(25,26)22-12-10-20(27(23,24)15-13-22)18-4-2-3-5-19(18)21/h2-9,11,14,20H,10,12-13,15H2,1H3/b14-11+
InChIKeyYKUFFMIYOVNHKR-SDNWHVSQSA-N
XLogP3.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
1-(2-chloro-4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 55530053
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
CID 90617045
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121193165
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide (CID 121193150) is 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide is Cc1ccc(/C=C/S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1.
What is the InChIKey of 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is YKUFFMIYOVNHKR-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22ClNO4S2/c1-16-6-8-17(9-7-16)11-14-28(25,26)22-12-10-20(27(23,24)15-13-22)18-4-2-3-5-19(18)21/h2-9,11,14,20H,10,12-13,15H2,1H3/b14-11+.
What are the key properties of 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 439.99 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).