[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine

C10H16N2O2S3 — CID 61423571

IUPAC[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCCSCC2)s1
InChIInChI=1S/C10H16N2O2S3/c11-8-9-2-3-10(16-9)17(13,14)12-4-1-6-15-7-5-12/h2-3H,1,4-8,11H2
InChIKeyXJKSHMMKEAIYLS-UHFFFAOYSA-N
MW292.45 g/mol
LogP1.33
Rot. Bonds3

About [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine

[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine (PubChem CID 61423571) has the molecular formula C10H16N2O2S3 and a molecular weight of 292.45 g/mol. Its IUPAC name is [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine
PubChem CID61423571
Molecular FormulaC10H16N2O2S3
Molecular Weight292.45 g/mol
Exact Mass292.04
IUPAC Name[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCCSCC2)s1
InChIInChI=1S/C10H16N2O2S3/c11-8-9-2-3-10(16-9)17(13,14)12-4-1-6-15-7-5-12/h2-3H,1,4-8,11H2
InChIKeyXJKSHMMKEAIYLS-UHFFFAOYSA-N
XLogP1.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-ethyl-4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 55160071
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane
CID 61419635
N-[1-[5-(aminomethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]acetamide
CID 106266502
2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine
CID 43520773
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
[4-[5-(aminomethyl)thiophen-2-yl]sulfonylmorpholin-2-yl]methanol
CID 81204690
4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
CID 51116230
2-[5-(4-methylsulfonylpiperazin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 62992395
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43586343
4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
CID 79930783
2-[5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophen-2-yl]ethanamine
CID 54975361

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine?
The IUPAC name of [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine (CID 61423571) is [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine.
What is the SMILES notation for [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine?
The canonical SMILES for [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine is NCc1ccc(S(=O)(=O)N2CCCSCC2)s1.
What is the InChIKey of [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine?
The InChIKey is XJKSHMMKEAIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S3/c11-8-9-2-3-10(16-9)17(13,14)12-4-1-6-15-7-5-12/h2-3H,1,4-8,11H2.
What are the key properties of [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine?
[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine has a molecular weight of 292.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine is sourced from PubChem (CID 61423571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).