1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine

C12H27NO2S — CID 115865308

IUPAC1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine
SMILESCCS(=O)(=O)CCCC(NC)C(C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-6-16(14,15)9-7-8-12(13-5)11(4)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyFFVZFAQYQOWUGC-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.08
Rot. Bonds8

About 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine

1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine (PubChem CID 115865308) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine
PubChem CID115865308
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine
SMILESCCS(=O)(=O)CCCC(NC)C(C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-6-16(14,15)9-7-8-12(13-5)11(4)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyFFVZFAQYQOWUGC-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethylsulfonyl-5,6-dimethylheptan-4-yl)hydrazine
CID 105310922
5-ethylsulfonyl-N-methyl-1-methylsulfonylpentan-2-amine
CID 115646738
(5-ethoxy-1-ethylsulfonyl-6-methylheptan-4-yl)hydrazine
CID 105272341
N,2,3-trimethylnon-8-yn-4-amine
CID 105033818
5-ethyl-N-methyl-1-methylsulfonylheptan-4-amine
CID 115820781
5-ethylsulfonyl-N-methyl-1-(4-methylphenyl)pentan-2-amine
CID 65095558
N-methyl-6-pentylsulfonylhexan-3-amine
CID 107758584
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
N-(3-ethylsulfonylpropyl)pentan-2-amine
CID 65093932
2-ethoxy-6-ethylsulfonylhexan-3-ol
CID 65095543
5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine?
The IUPAC name of 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine (CID 115865308) is 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine.
What is the SMILES notation for 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine?
The canonical SMILES for 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine is CCS(=O)(=O)CCCC(NC)C(C)C(C)C.
What is the InChIKey of 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine?
The InChIKey is FFVZFAQYQOWUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-16(14,15)9-7-8-12(13-5)11(4)10(2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine?
1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine has a molecular weight of 249.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N,5,6-trimethylheptan-4-amine is sourced from PubChem (CID 115865308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).