N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide

C13H22N2O3S — CID 106002772

IUPACN-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cccc(COC)c1
InChIInChI=1S/C13H22N2O3S/c1-14-8-3-4-9-19(16,17)15-13-7-5-6-12(10-13)11-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3
InChIKeyXKFIXSNKPPVMSM-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.57
Rot. Bonds9

About N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide

N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide (PubChem CID 106002772) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
PubChem CID106002772
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cccc(COC)c1
InChIInChI=1S/C13H22N2O3S/c1-14-8-3-4-9-19(16,17)15-13-7-5-6-12(10-13)11-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3
InChIKeyXKFIXSNKPPVMSM-UHFFFAOYSA-N
XLogP1.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Amidephrine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide (CID 106002772) is N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1cccc(COC)c1.
What is the InChIKey of N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The InChIKey is XKFIXSNKPPVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-14-8-3-4-9-19(16,17)15-13-7-5-6-12(10-13)11-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3.
What are the key properties of N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)phenyl]-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106002772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).