4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

C15H23BrN2O2S3 — CID 90569072

IUPAC4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H23BrN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2
InChIKeyMZILHOKFVNBSGC-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.49
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90569072) has the molecular formula C15H23BrN2O2S3 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90569072
Molecular FormulaC15H23BrN2O2S3
Molecular Weight439.47 g/mol
Exact Mass438.01
IUPAC Name4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H23BrN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2
InChIKeyMZILHOKFVNBSGC-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
CID 63879127
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 97105245
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 4522839

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 90569072) is 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is O=S(=O)(c1ccc(Br)s1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is MZILHOKFVNBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2.
What are the key properties of 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 439.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90569072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).