[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

C14H22N2O4S — CID 46743596

IUPAC[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)N(C)C
InChIInChI=1S/C14H22N2O4S/c1-11(2)16(14(17)15(3)4)10-12-6-8-13(9-7-12)20-21(5,18)19/h6-9,11H,10H2,1-5H3
InChIKeyHVVRJEUOCCANNJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.92
Rot. Bonds5

About [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 46743596) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID46743596
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)N(C)C
InChIInChI=1S/C14H22N2O4S/c1-11(2)16(14(17)15(3)4)10-12-6-8-13(9-7-12)20-21(5,18)19/h6-9,11H,10H2,1-5H3
InChIKeyHVVRJEUOCCANNJ-UHFFFAOYSA-N
XLogP1.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 46743596) is [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is CC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)N(C)C.
What is the InChIKey of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HVVRJEUOCCANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)16(14(17)15(3)4)10-12-6-8-13(9-7-12)20-21(5,18)19/h6-9,11H,10H2,1-5H3.
What are the key properties of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 314.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 46743596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).