4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline

C28H36N2O2S — CID 139636963

IUPAC4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline
SMILESCCc1cc(N(CC)CC)ccc1C(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H36N2O2S/c1-7-22-20-25(30(8-2)9-3)16-19-27(22)28(23-12-14-24(15-13-23)29(5)6)33(31,32)26-17-10-21(4)11-18-26/h10-20,28H,7-9H2,1-6H3
InChIKeyHITNJDGOZABFOR-UHFFFAOYSA-N
MW464.68 g/mol
LogP6.03
Rot. Bonds9

About 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline

4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline (PubChem CID 139636963) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline
PubChem CID139636963
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline
SMILESCCc1cc(N(CC)CC)ccc1C(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H36N2O2S/c1-7-22-20-25(30(8-2)9-3)16-19-27(22)28(23-12-14-24(15-13-23)29(5)6)33(31,32)26-17-10-21(4)11-18-26/h10-20,28H,7-9H2,1-6H3
InChIKeyHITNJDGOZABFOR-UHFFFAOYSA-N
XLogP6.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline (CID 139636963) is 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline is CCc1cc(N(CC)CC)ccc1C(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline?
The InChIKey is HITNJDGOZABFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S/c1-7-22-20-25(30(8-2)9-3)16-19-27(22)28(23-12-14-24(15-13-23)29(5)6)33(31,32)26-17-10-21(4)11-18-26/h10-20,28H,7-9H2,1-6H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline?
4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline has a molecular weight of 464.68 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline is sourced from PubChem (CID 139636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).