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

C17H22N2O3S2 — CID 44579564

IUPAC3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H22N2O3S2/c1-18-24(20,21)16-9-10-17(13(11-16)12-19(2)3)22-14-5-7-15(23-4)8-6-14/h5-11,18H,12H2,1-4H3
InChIKeyDLMOCBVVFUSPIJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.17
Rot. Bonds7

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

3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide (PubChem CID 44579564) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide
PubChem CID44579564
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H22N2O3S2/c1-18-24(20,21)16-9-10-17(13(11-16)12-19(2)3)22-14-5-7-15(23-4)8-6-14/h5-11,18H,12H2,1-4H3
InChIKeyDLMOCBVVFUSPIJ-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.17
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-methylsulfanylphenoxy)benzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide (CID 44579564) is 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
The InChIKey is DLMOCBVVFUSPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-18-24(20,21)16-9-10-17(13(11-16)12-19(2)3)22-14-5-7-15(23-4)8-6-14/h5-11,18H,12H2,1-4H3.
What are the key properties of 3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)benzenesulfonamide has a molecular weight of 366.51 g/mol, XLogP of 3.17, 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-methylsulfanylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44579564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).