2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine

C12H21N3O2S2 — CID 43520773

IUPAC2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine
SMILESCN1CCCN(S(=O)(=O)c2ccc(CCN)s2)CC1
InChIInChI=1S/C12H21N3O2S2/c1-14-7-2-8-15(10-9-14)19(16,17)12-4-3-11(18-12)5-6-13/h3-4H,2,5-10,13H2,1H3
InChIKeyPJVLYWZVXVRYRP-UHFFFAOYSA-N
MW303.45 g/mol
LogP0.58
Rot. Bonds4

About 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine

2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine (PubChem CID 43520773) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine
PubChem CID43520773
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine
SMILESCN1CCCN(S(=O)(=O)c2ccc(CCN)s2)CC1
InChIInChI=1S/C12H21N3O2S2/c1-14-7-2-8-15(10-9-14)19(16,17)12-4-3-11(18-12)5-6-13/h3-4H,2,5-10,13H2,1H3
InChIKeyPJVLYWZVXVRYRP-UHFFFAOYSA-N
XLogP0.58
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylsulfonylpiperazin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 62992395
2-[5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophen-2-yl]ethanamine
CID 54975361
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43586343
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-ol
CID 43520883
2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]ethanamine
CID 61443457
[1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanol
CID 43520966
2-[5-(3-methoxypiperidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 102959737
2-[5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 63540471
2-[5-(2-methylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 54882469
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-4-methylpiperidin-3-ol
CID 102959677
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide
CID 119334239
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119334238

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine?
The IUPAC name of 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine (CID 43520773) is 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine is CN1CCCN(S(=O)(=O)c2ccc(CCN)s2)CC1.
What is the InChIKey of 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine?
The InChIKey is PJVLYWZVXVRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-14-7-2-8-15(10-9-14)19(16,17)12-4-3-11(18-12)5-6-13/h3-4H,2,5-10,13H2,1H3.
What are the key properties of 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine?
2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine has a molecular weight of 303.45 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]ethanamine is sourced from PubChem (CID 43520773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).