3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine

C12H19NO3S — CID 116853313

IUPAC3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C12H19NO3S/c1-10-5-6-11(16-3)12(9-10)17(14,15)8-4-7-13-2/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeySMLHQXLPIUZDFQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.39
Rot. Bonds6

About 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine

3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine (PubChem CID 116853313) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine
PubChem CID116853313
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C12H19NO3S/c1-10-5-6-11(16-3)12(9-10)17(14,15)8-4-7-13-2/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeySMLHQXLPIUZDFQ-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-methylphenyl)sulfonylmethanol
CID 117036688
1-[1-(2-methoxy-5-methylphenyl)sulfonylcyclopropyl]-N-methylmethanamine
CID 117037485
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
CID 90537993
2-(4-methoxy-3-methylphenyl)sulfonyl-N-methylethanamine
CID 95456204
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113102100
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904
2-methoxy-5-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]benzenesulfonamide
CID 113100388
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine (CID 116853313) is 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine is CNCCCS(=O)(=O)c1cc(C)ccc1OC.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The InChIKey is SMLHQXLPIUZDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10-5-6-11(16-3)12(9-10)17(14,15)8-4-7-13-2/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine?
3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpropan-1-amine is sourced from PubChem (CID 116853313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).