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

C17H22N2O4S2 — CID 44579613

IUPAC3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide
SMILESCc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1S(C)=O
InChIInChI=1S/C17H22N2O4S2/c1-12-9-14(5-8-17(12)24(4)20)23-16-7-6-15(25(18,21)22)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,21,22)
InChIKeyGUEUKMXCMIUBEX-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.23
Rot. Bonds6

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

3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide (PubChem CID 44579613) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide
PubChem CID44579613
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide
SMILESCc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1S(C)=O
InChIInChI=1S/C17H22N2O4S2/c1-12-9-14(5-8-17(12)24(4)20)23-16-7-6-15(25(18,21)22)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,21,22)
InChIKeyGUEUKMXCMIUBEX-UHFFFAOYSA-N
XLogP2.23
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide (CID 44579613) is 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide is Cc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1S(C)=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide?
The InChIKey is GUEUKMXCMIUBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-12-9-14(5-8-17(12)24(4)20)23-16-7-6-15(25(18,21)22)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,21,22).
What are the key properties of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide?
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfinylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).