N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide

C18H24N2O2S2 — CID 99933129

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H24N2O2S2/c1-4-20(5-2)16-8-6-15(7-9-16)14-19-24(21,22)18-12-10-17(23-3)11-13-18/h6-13,19H,4-5,14H2,1-3H3
InChIKeyYMYDHCRYICYUPI-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.73
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 99933129) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID99933129
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H24N2O2S2/c1-4-20(5-2)16-8-6-15(7-9-16)14-19-24(21,22)18-12-10-17(23-3)11-13-18/h6-13,19H,4-5,14H2,1-3H3
InChIKeyYMYDHCRYICYUPI-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3801514
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
CID 49237481
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
CID 21204713
N-[4-[[4-(dimethylamino)phenyl]methylsulfamoyl]phenyl]acetamide
CID 9031624
N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100695196
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 8815309
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
CID 154379729
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
4-methylsulfanyl-N-(2-phenylethyl)benzenesulfonamide
CID 961989

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide (CID 99933129) is N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide is CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is YMYDHCRYICYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-4-20(5-2)16-8-6-15(7-9-16)14-19-24(21,22)18-12-10-17(23-3)11-13-18/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 364.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 99933129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).