2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C13H21NO3S2 — CID 107756992

IUPAC2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCS(=O)(=O)C2CCOC2C)s1
InChIInChI=1S/C13H21NO3S2/c1-10-3-4-12(18-10)9-14-6-8-19(15,16)13-5-7-17-11(13)2/h3-4,11,13-14H,5-9H2,1-2H3
InChIKeyQAPAOMWXGHGGKP-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.74
Rot. Bonds6

About 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 107756992) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID107756992
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCS(=O)(=O)C2CCOC2C)s1
InChIInChI=1S/C13H21NO3S2/c1-10-3-4-12(18-10)9-14-6-8-19(15,16)13-5-7-17-11(13)2/h3-4,11,13-14H,5-9H2,1-2H3
InChIKeyQAPAOMWXGHGGKP-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethylsulfonyl)-2-methyloxolane
CID 107746968
3-(4-methylpiperidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 28680024
N-[(5-methylthiophen-2-yl)methyl]-2-(oxan-2-ylmethoxy)ethanamine
CID 55088440
2-(2-methylmorpholin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62575708
3-(3-chloropropylsulfonyl)-2-methyloxolane
CID 107746967
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
4-(2-methyloxolan-3-yl)sulfonylbutan-1-amine
CID 107756941
2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62967779
N-[(5-methylthiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2224555
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
3-(2-azidoethylsulfonyl)-2-methyloxolane
CID 107754203
2-(4-cyclopropylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55089324

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 107756992) is 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCS(=O)(=O)C2CCOC2C)s1.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is QAPAOMWXGHGGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-10-3-4-12(18-10)9-14-6-8-19(15,16)13-5-7-17-11(13)2/h3-4,11,13-14H,5-9H2,1-2H3.
What are the key properties of 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 303.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107756992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).