4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C17H19NO4S3 — CID 121191690

IUPAC4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)/C=C/c2ccccc2)CCC1c1cccs1
InChIInChI=1S/C17H19NO4S3/c19-24(20)14-11-18(10-8-17(24)16-7-4-12-23-16)25(21,22)13-9-15-5-2-1-3-6-15/h1-7,9,12-13,17H,8,10-11,14H2/b13-9+
InChIKeyOSSBAVUJUOKJTA-UKTHLTGXSA-N
MW397.54 g/mol
LogP2.91
Rot. Bonds4

About 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191690) has the molecular formula C17H19NO4S3 and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191690
Molecular FormulaC17H19NO4S3
Molecular Weight397.54 g/mol
Exact Mass397.05
IUPAC Name4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)/C=C/c2ccccc2)CCC1c1cccs1
InChIInChI=1S/C17H19NO4S3/c19-24(20)14-11-18(10-8-17(24)16-7-4-12-23-16)25(21,22)13-9-15-5-2-1-3-6-15/h1-7,9,12-13,17H,8,10-11,14H2/b13-9+
InChIKeyOSSBAVUJUOKJTA-UKTHLTGXSA-N
XLogP2.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193150
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
N-[cyclopentyl(thiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 46457437
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191690) is 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)/C=C/c2ccccc2)CCC1c1cccs1.
What is the InChIKey of 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is OSSBAVUJUOKJTA-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H19NO4S3/c19-24(20)14-11-18(10-8-17(24)16-7-4-12-23-16)25(21,22)13-9-15-5-2-1-3-6-15/h1-7,9,12-13,17H,8,10-11,14H2/b13-9+.
What are the key properties of 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 397.54 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).