2-heptan-4-ylsulfonylethanamine

C9H21NO2S — CID 142872402

IUPAC2-heptan-4-ylsulfonylethanamine
SMILESCCCC(CCC)S(=O)(=O)CCN
InChIInChI=1S/C9H21NO2S/c1-3-5-9(6-4-2)13(11,12)8-7-10/h9H,3-8,10H2,1-2H3
InChIKeyUVJDTNOQDAOQJV-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.33
Rot. Bonds7

About 2-heptan-4-ylsulfonylethanamine

2-heptan-4-ylsulfonylethanamine (PubChem CID 142872402) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-heptan-4-ylsulfonylethanamine.

Molecular Properties

Compound Name2-heptan-4-ylsulfonylethanamine
PubChem CID142872402
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name2-heptan-4-ylsulfonylethanamine
SMILESCCCC(CCC)S(=O)(=O)CCN
InChIInChI=1S/C9H21NO2S/c1-3-5-9(6-4-2)13(11,12)8-7-10/h9H,3-8,10H2,1-2H3
InChIKeyUVJDTNOQDAOQJV-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hexan-3-ylsulfonylpropane-1-sulfonamide
CID 154862764
4-(2-methylpropylsulfonyl)heptane
CID 142872374
1-aminopentane-2-sulfonic acid
CID 88729087
2-butylsulfonylbutan-1-amine
CID 64698650
2-(2-chloroethylsulfonyl)hexan-1-amine
CID 19834427
2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
(Z)-7-methylsulfonyldec-3-en-1-amine
CID 163707487
2-propylsulfonylethanamine;hydrochloride
CID 87608994
2-(1-aminoheptan-3-ylsulfonyl)acetic acid
CID 176561305
2-aminoethanesulfonic acid;tributyl(ethyl)phosphanium
CID 174873795
2-(2-aminoethylsulfonyl)-N,N-diethylpropanamide
CID 81173878
2-(2-aminoethylsulfonyl)-N-pentylpropanamide
CID 81175397

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-ylsulfonylethanamine?
The IUPAC name of 2-heptan-4-ylsulfonylethanamine (CID 142872402) is 2-heptan-4-ylsulfonylethanamine.
What is the SMILES notation for 2-heptan-4-ylsulfonylethanamine?
The canonical SMILES for 2-heptan-4-ylsulfonylethanamine is CCCC(CCC)S(=O)(=O)CCN.
What is the InChIKey of 2-heptan-4-ylsulfonylethanamine?
The InChIKey is UVJDTNOQDAOQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-3-5-9(6-4-2)13(11,12)8-7-10/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-heptan-4-ylsulfonylethanamine?
2-heptan-4-ylsulfonylethanamine has a molecular weight of 207.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-ylsulfonylethanamine is sourced from PubChem (CID 142872402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).