N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine

C9H21NO4S2 — CID 106512902

IUPACN-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
SMILESCC(C)CS(=O)(=O)CCNCCS(C)(=O)=O
InChIInChI=1S/C9H21NO4S2/c1-9(2)8-16(13,14)7-5-10-4-6-15(3,11)12/h9-10H,4-8H2,1-3H3
InChIKeyJSCJMGITJCFBGW-UHFFFAOYSA-N
MW271.40 g/mol
LogP-0.31
Rot. Bonds8

About N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine

N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine (PubChem CID 106512902) has the molecular formula C9H21NO4S2 and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
PubChem CID106512902
Molecular FormulaC9H21NO4S2
Molecular Weight271.40 g/mol
Exact Mass271.09
IUPAC NameN-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
SMILESCC(C)CS(=O)(=O)CCNCCS(C)(=O)=O
InChIInChI=1S/C9H21NO4S2/c1-9(2)8-16(13,14)7-5-10-4-6-15(3,11)12/h9-10H,4-8H2,1-3H3
InChIKeyJSCJMGITJCFBGW-UHFFFAOYSA-N
XLogP-0.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 5-0.31
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

N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
N-[2-(2-methylpropylsulfonyl)ethyl]propan-2-amine
CID 64645030
4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
CID 106512953
N-(2-iodoethyl)-2-methylsulfonylethanamine
CID 114505554
N-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62560122
N-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921
2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
CID 107155996
4-methyl-1-(2-methylsulfonylethylamino)pentan-2-ol
CID 107152409
2-(2-methylpropylsulfonyl)ethanol
CID 22979545
N-(2-methylsulfonylethyl)propan-2-amine
CID 60708370
N-(furan-2-ylmethyl)-2-(2-methylpropylsulfonyl)ethanamine
CID 106512891
N-ethyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757587

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine (CID 106512902) is N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine is CC(C)CS(=O)(=O)CCNCCS(C)(=O)=O.
What is the InChIKey of N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine?
The InChIKey is JSCJMGITJCFBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S2/c1-9(2)8-16(13,14)7-5-10-4-6-15(3,11)12/h9-10H,4-8H2,1-3H3.
What are the key properties of N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine?
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine has a molecular weight of 271.40 g/mol, XLogP of -0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 106512902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).