azane;ethyl 3-benzylpentane-3-sulfonate

C14H28N2O3S — CID 174743200

IUPACazane;ethyl 3-benzylpentane-3-sulfonate
SMILESCCOS(=O)(=O)C(CC)(CC)Cc1ccccc1.N.N
InChIInChI=1S/C14H22O3S.2H3N/c1-4-14(5-2,18(15,16)17-6-3)12-13-10-8-7-9-11-13;;/h7-11H,4-6,12H2,1-3H3;2*1H3
InChIKeyBAHQIPGWGNWGNT-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.48
Rot. Bonds7

About azane;ethyl 3-benzylpentane-3-sulfonate

azane;ethyl 3-benzylpentane-3-sulfonate (PubChem CID 174743200) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is azane;ethyl 3-benzylpentane-3-sulfonate.

Molecular Properties

Compound Nameazane;ethyl 3-benzylpentane-3-sulfonate
PubChem CID174743200
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Nameazane;ethyl 3-benzylpentane-3-sulfonate
SMILESCCOS(=O)(=O)C(CC)(CC)Cc1ccccc1.N.N
InChIInChI=1S/C14H22O3S.2H3N/c1-4-14(5-2,18(15,16)17-6-3)12-13-10-8-7-9-11-13;;/h7-11H,4-6,12H2,1-3H3;2*1H3
InChIKeyBAHQIPGWGNWGNT-UHFFFAOYSA-N
XLogP3.48
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-phenylpropyl) sulfamate
CID 122528733
azane;2,2-dimethylbutylbenzene
CID 175285583
azane;3-benzylpentan-3-ol
CID 173295411
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
2,2-difluorobutylbenzene
CID 12695736
(2-ethyl-2-methylbutyl)benzene
CID 123641908
(2-methyl-1-phenylpropan-2-yl)silyl ethanesulfonate
CID 173057609
[2-(benzenesulfonyl)-2-benzylpent-4-enyl]benzene
CID 102026449
ethyl 2-amino-2-benzylbutanoate
CID 10857051
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
methylsulfonylmethoxymethylbenzene
CID 118027529
(2S)-2-[(2S)-2-amino-1-phenylpropan-2-yl]sulfonyl-1-phenylpropan-2-amine
CID 70047843

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 3-benzylpentane-3-sulfonate?
The IUPAC name of azane;ethyl 3-benzylpentane-3-sulfonate (CID 174743200) is azane;ethyl 3-benzylpentane-3-sulfonate.
What is the SMILES notation for azane;ethyl 3-benzylpentane-3-sulfonate?
The canonical SMILES for azane;ethyl 3-benzylpentane-3-sulfonate is CCOS(=O)(=O)C(CC)(CC)Cc1ccccc1.N.N.
What is the InChIKey of azane;ethyl 3-benzylpentane-3-sulfonate?
The InChIKey is BAHQIPGWGNWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.2H3N/c1-4-14(5-2,18(15,16)17-6-3)12-13-10-8-7-9-11-13;;/h7-11H,4-6,12H2,1-3H3;2*1H3.
What are the key properties of azane;ethyl 3-benzylpentane-3-sulfonate?
azane;ethyl 3-benzylpentane-3-sulfonate has a molecular weight of 304.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 3-benzylpentane-3-sulfonate is sourced from PubChem (CID 174743200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).