2-(pentadecan-2-ylamino)ethanesulfonic acid

C17H37NO3S — CID 12698311

IUPAC2-(pentadecan-2-ylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCC(C)NCCS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18-15-16-22(19,20)21/h17-18H,3-16H2,1-2H3,(H,19,20,21)
InChIKeyXQPDLBMPQWRCMZ-UHFFFAOYSA-N
MW335.55 g/mol
LogP4.55
Rot. Bonds16

About 2-(pentadecan-2-ylamino)ethanesulfonic acid

2-(pentadecan-2-ylamino)ethanesulfonic acid (PubChem CID 12698311) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is 2-(pentadecan-2-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(pentadecan-2-ylamino)ethanesulfonic acid
PubChem CID12698311
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Name2-(pentadecan-2-ylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCC(C)NCCS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18-15-16-22(19,20)21/h17-18H,3-16H2,1-2H3,(H,19,20,21)
InChIKeyXQPDLBMPQWRCMZ-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(octylamino)butane-1-sulfonic acid
CID 146216450
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylundecan-1-amine
CID 150124606
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
N-ethyl-2-(heptan-2-ylamino)ethanesulfonamide
CID 115889629
N-butylundecan-2-amine
CID 90035852
N-propylnonan-2-amine
CID 43129664

Frequently Asked Questions

What is the IUPAC name of 2-(pentadecan-2-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(pentadecan-2-ylamino)ethanesulfonic acid (CID 12698311) is 2-(pentadecan-2-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(pentadecan-2-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(pentadecan-2-ylamino)ethanesulfonic acid is CCCCCCCCCCCCCC(C)NCCS(=O)(=O)O.
What is the InChIKey of 2-(pentadecan-2-ylamino)ethanesulfonic acid?
The InChIKey is XQPDLBMPQWRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18-15-16-22(19,20)21/h17-18H,3-16H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(pentadecan-2-ylamino)ethanesulfonic acid?
2-(pentadecan-2-ylamino)ethanesulfonic acid has a molecular weight of 335.55 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentadecan-2-ylamino)ethanesulfonic acid is sourced from PubChem (CID 12698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).