4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C13H14BrNO4S4 — CID 121191716

IUPAC4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(Br)s2)CCC1c1cccs1
InChIInChI=1S/C13H14BrNO4S4/c14-12-3-4-13(21-12)23(18,19)15-6-5-11(10-2-1-8-20-10)22(16,17)9-7-15/h1-4,8,11H,5-7,9H2
InChIKeyBVWPJHWEMLYXOE-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.12
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191716) has the molecular formula C13H14BrNO4S4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191716
Molecular FormulaC13H14BrNO4S4
Molecular Weight456.43 g/mol
Exact Mass454.90
IUPAC Name4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(Br)s2)CCC1c1cccs1
InChIInChI=1S/C13H14BrNO4S4/c14-12-3-4-13(21-12)23(18,19)15-6-5-11(10-2-1-8-20-10)22(16,17)9-7-15/h1-4,8,11H,5-7,9H2
InChIKeyBVWPJHWEMLYXOE-UHFFFAOYSA-N
XLogP3.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121191456
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbaldehyde
CID 63844505
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 55414937

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191716) is 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc(Br)s2)CCC1c1cccs1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is BVWPJHWEMLYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S4/c14-12-3-4-13(21-12)23(18,19)15-6-5-11(10-2-1-8-20-10)22(16,17)9-7-15/h1-4,8,11H,5-7,9H2.
What are the key properties of 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 456.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).