3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine

C12H21NO2S2 — CID 106011044

IUPAC3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCc1ccc(CNCCCS(=O)(=O)CC)s1
InChIInChI=1S/C12H21NO2S2/c1-3-11-6-7-12(16-11)10-13-8-5-9-17(14,15)4-2/h6-7,13H,3-5,8-10H2,1-2H3
InChIKeyONRSJUQIODQBCW-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.22
Rot. Bonds8

About 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine

3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 106011044) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID106011044
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCc1ccc(CNCCCS(=O)(=O)CC)s1
InChIInChI=1S/C12H21NO2S2/c1-3-11-6-7-12(16-11)10-13-8-5-9-17(14,15)4-2/h6-7,13H,3-5,8-10H2,1-2H3
InChIKeyONRSJUQIODQBCW-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 114175013
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 106013665
3-cyclopentyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106008268
N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine
CID 106012225
N-[2-[(5-ethylthiophen-2-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 115618862
N-[(5-bromothiophen-2-yl)methyl]-2-propylsulfonylethanamine
CID 106723329
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 62319235
2,5-diethylthiophene
CID 521294
3-[3-[(5-ethylthiophen-2-yl)methylamino]propyl]aniline
CID 106012145

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine (CID 106011044) is 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine is CCc1ccc(CNCCCS(=O)(=O)CC)s1.
What is the InChIKey of 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is ONRSJUQIODQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-3-11-6-7-12(16-11)10-13-8-5-9-17(14,15)4-2/h6-7,13H,3-5,8-10H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine?
3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106011044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).