3-(methylcarbamoyl)pentadecane-2-sulfonic acid

C17H35NO4S — CID 122612573

IUPAC3-(methylcarbamoyl)pentadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCC(C(=O)NC)C(C)S(=O)(=O)O
InChIInChI=1S/C17H35NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-16(17(19)18-3)15(2)23(20,21)22/h15-16H,4-14H2,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyGZFBKOQPJCOKMU-UHFFFAOYSA-N
MW349.54 g/mol
LogP3.94
Rot. Bonds14

About 3-(methylcarbamoyl)pentadecane-2-sulfonic acid

3-(methylcarbamoyl)pentadecane-2-sulfonic acid (PubChem CID 122612573) has the molecular formula C17H35NO4S and a molecular weight of 349.54 g/mol. Its IUPAC name is 3-(methylcarbamoyl)pentadecane-2-sulfonic acid.

Molecular Properties

Compound Name3-(methylcarbamoyl)pentadecane-2-sulfonic acid
PubChem CID122612573
Molecular FormulaC17H35NO4S
Molecular Weight349.54 g/mol
Exact Mass349.23
IUPAC Name3-(methylcarbamoyl)pentadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCC(C(=O)NC)C(C)S(=O)(=O)O
InChIInChI=1S/C17H35NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-16(17(19)18-3)15(2)23(20,21)22/h15-16H,4-14H2,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyGZFBKOQPJCOKMU-UHFFFAOYSA-N
XLogP3.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.94
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-methyloctadecane-2-sulfonic acid
CID 90874440
3-carbamoylheptane-2-sulfonic acid
CID 122612183
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
2-ethyl-N-methyltetradecanamide
CID 161072731
2-amino-N-methyltetradecanamide
CID 88912425
N,2,4-trimethyldodecanamide
CID 17384180
2-chloro-N-methylheptanamide
CID 62224207
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoyl)pentadecane-2-sulfonic acid?
The IUPAC name of 3-(methylcarbamoyl)pentadecane-2-sulfonic acid (CID 122612573) is 3-(methylcarbamoyl)pentadecane-2-sulfonic acid.
What is the SMILES notation for 3-(methylcarbamoyl)pentadecane-2-sulfonic acid?
The canonical SMILES for 3-(methylcarbamoyl)pentadecane-2-sulfonic acid is CCCCCCCCCCCCC(C(=O)NC)C(C)S(=O)(=O)O.
What is the InChIKey of 3-(methylcarbamoyl)pentadecane-2-sulfonic acid?
The InChIKey is GZFBKOQPJCOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-16(17(19)18-3)15(2)23(20,21)22/h15-16H,4-14H2,1-3H3,(H,18,19)(H,20,21,22).
What are the key properties of 3-(methylcarbamoyl)pentadecane-2-sulfonic acid?
3-(methylcarbamoyl)pentadecane-2-sulfonic acid has a molecular weight of 349.54 g/mol, XLogP of 3.94, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoyl)pentadecane-2-sulfonic acid is sourced from PubChem (CID 122612573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).