3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane

C15H24N2O3S — CID 71992982

IUPAC3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CNS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H24N2O3S/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-16-21(18,19)17(2)3/h6-9,14-16H,4-5,10-11H2,1-3H3
InChIKeySIBQBWMNICKEQR-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.86
Rot. Bonds5

About 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane

3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane (PubChem CID 71992982) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane.

Molecular Properties

Compound Name3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane
PubChem CID71992982
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CNS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H24N2O3S/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-16-21(18,19)17(2)3/h6-9,14-16H,4-5,10-11H2,1-3H3
InChIKeySIBQBWMNICKEQR-UHFFFAOYSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane?
The IUPAC name of 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane (CID 71992982) is 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane.
What is the SMILES notation for 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane?
The canonical SMILES for 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane is Cc1ccc(C2OCCCC2CNS(=O)(=O)N(C)C)cc1.
What is the InChIKey of 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane?
The InChIKey is SIBQBWMNICKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-16-21(18,19)17(2)3/h6-9,14-16H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane?
3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane has a molecular weight of 312.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane is sourced from PubChem (CID 71992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).