7-ethylsulfonyl-N-propylheptan-2-amine

C12H27NO2S — CID 65096990

IUPAC7-ethylsulfonyl-N-propylheptan-2-amine
SMILESCCCNC(C)CCCCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-4-10-13-12(3)9-7-6-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyZYHWJUBTOUXUJA-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.37
Rot. Bonds10

About 7-ethylsulfonyl-N-propylheptan-2-amine

7-ethylsulfonyl-N-propylheptan-2-amine (PubChem CID 65096990) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-propylheptan-2-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N-propylheptan-2-amine
PubChem CID65096990
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name7-ethylsulfonyl-N-propylheptan-2-amine
SMILESCCCNC(C)CCCCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-4-10-13-12(3)9-7-6-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyZYHWJUBTOUXUJA-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
N-(3-ethylsulfonylpropyl)pentan-2-amine
CID 65093932
N-propylnonan-2-amine
CID 43129664
8-ethylsulfonyl-2,2-dimethyl-N-propyloctan-3-amine
CID 65097308
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
2-methyl-N-propyl-7-propylsulfonylheptan-3-amine
CID 106732296
N-butylundecan-2-amine
CID 90035852
N-octan-2-ylundecan-1-amine
CID 150124606
N-octan-2-ylnonan-1-amine
CID 63491715

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-N-propylheptan-2-amine?
The IUPAC name of 7-ethylsulfonyl-N-propylheptan-2-amine (CID 65096990) is 7-ethylsulfonyl-N-propylheptan-2-amine.
What is the SMILES notation for 7-ethylsulfonyl-N-propylheptan-2-amine?
The canonical SMILES for 7-ethylsulfonyl-N-propylheptan-2-amine is CCCNC(C)CCCCCS(=O)(=O)CC.
What is the InChIKey of 7-ethylsulfonyl-N-propylheptan-2-amine?
The InChIKey is ZYHWJUBTOUXUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-10-13-12(3)9-7-6-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-N-propylheptan-2-amine?
7-ethylsulfonyl-N-propylheptan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-propylheptan-2-amine is sourced from PubChem (CID 65096990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).