2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid

C15H23NO5S — CID 154909773

IUPAC2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid
SMILESCN(CCS(=O)(=O)c1ccccc1)CC1(C)COC1.O=CO
InChIInChI=1S/C14H21NO3S.CH2O2/c1-14(11-18-12-14)10-15(2)8-9-19(16,17)13-6-4-3-5-7-13;2-1-3/h3-7H,8-12H2,1-2H3;1H,(H,2,3)
InChIKeyUMVQLCJSUHXUHP-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.13
Rot. Bonds6

About 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid

2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid (PubChem CID 154909773) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid
PubChem CID154909773
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid
SMILESCN(CCS(=O)(=O)c1ccccc1)CC1(C)COC1.O=CO
InChIInChI=1S/C14H21NO3S.CH2O2/c1-14(11-18-12-14)10-15(2)8-9-19(16,17)13-6-4-3-5-7-13;2-1-3/h3-7H,8-12H2,1-2H3;1H,(H,2,3)
InChIKeyUMVQLCJSUHXUHP-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid?
The IUPAC name of 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid (CID 154909773) is 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid?
The canonical SMILES for 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid is CN(CCS(=O)(=O)c1ccccc1)CC1(C)COC1.O=CO.
What is the InChIKey of 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid?
The InChIKey is UMVQLCJSUHXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S.CH2O2/c1-14(11-18-12-14)10-15(2)8-9-19(16,17)13-6-4-3-5-7-13;2-1-3/h3-7H,8-12H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid?
2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid has a molecular weight of 329.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]ethanamine;formic acid is sourced from PubChem (CID 154909773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).