3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide

C17H22N2O4S2 — CID 44579565

IUPAC3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(S(C)=O)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H22N2O4S2/c1-18-25(21,22)16-9-10-17(13(11-16)12-19(2)3)23-14-5-7-15(8-6-14)24(4)20/h5-11,18H,12H2,1-4H3
InChIKeyROTSFLNCGRVNJJ-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.19
Rot. Bonds7

About 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide

3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide (PubChem CID 44579565) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide
PubChem CID44579565
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(S(C)=O)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H22N2O4S2/c1-18-25(21,22)16-9-10-17(13(11-16)12-19(2)3)23-14-5-7-15(8-6-14)24(4)20/h5-11,18H,12H2,1-4H3
InChIKeyROTSFLNCGRVNJJ-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide (CID 44579565) is 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(S(C)=O)cc2)c(CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide?
The InChIKey is ROTSFLNCGRVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-18-25(21,22)16-9-10-17(13(11-16)12-19(2)3)23-14-5-7-15(8-6-14)24(4)20/h5-11,18H,12H2,1-4H3.
What are the key properties of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide?
3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfinylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44579565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).