N-(3-ethylsulfonylpropyl)heptan-2-amine

C12H27NO2S — CID 65093312

IUPACN-(3-ethylsulfonylpropyl)heptan-2-amine
SMILESCCCCCC(C)NCCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-4-6-7-9-12(3)13-10-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyVISMPEIQMRQITH-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.37
Rot. Bonds10

About N-(3-ethylsulfonylpropyl)heptan-2-amine

N-(3-ethylsulfonylpropyl)heptan-2-amine (PubChem CID 65093312) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(3-ethylsulfonylpropyl)heptan-2-amine.

Molecular Properties

Compound NameN-(3-ethylsulfonylpropyl)heptan-2-amine
PubChem CID65093312
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-(3-ethylsulfonylpropyl)heptan-2-amine
SMILESCCCCCC(C)NCCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-4-6-7-9-12(3)13-10-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyVISMPEIQMRQITH-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)pentan-2-amine
CID 65093932
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
7-ethylsulfonyl-N-propylheptan-2-amine
CID 65096990
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
N-butylundecan-2-amine
CID 90035852
2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
N-ethyl-2-(heptan-2-ylamino)ethanesulfonamide
CID 115889629
3-(octylamino)butane-1-sulfonic acid
CID 146216450

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylpropyl)heptan-2-amine?
The IUPAC name of N-(3-ethylsulfonylpropyl)heptan-2-amine (CID 65093312) is N-(3-ethylsulfonylpropyl)heptan-2-amine.
What is the SMILES notation for N-(3-ethylsulfonylpropyl)heptan-2-amine?
The canonical SMILES for N-(3-ethylsulfonylpropyl)heptan-2-amine is CCCCCC(C)NCCCS(=O)(=O)CC.
What is the InChIKey of N-(3-ethylsulfonylpropyl)heptan-2-amine?
The InChIKey is VISMPEIQMRQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-6-7-9-12(3)13-10-8-11-16(14,15)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of N-(3-ethylsulfonylpropyl)heptan-2-amine?
N-(3-ethylsulfonylpropyl)heptan-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 N-(3-ethylsulfonylpropyl)heptan-2-amine is sourced from PubChem (CID 65093312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).