N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide

C25H30N2O2S — CID 71584411

IUPACN-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H30N2O2S/c1-5-26(6-2)23-16-12-22(13-17-23)19-27(24-14-10-20(3)11-15-24)30(28,29)25-9-7-8-21(4)18-25/h7-18H,5-6,19H2,1-4H3
InChIKeyHPLNPAFSORALKR-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.55
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 71584411) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID71584411
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H30N2O2S/c1-5-26(6-2)23-16-12-22(13-17-23)19-27(24-14-10-20(3)11-15-24)30(28,29)25-9-7-8-21(4)18-25/h7-18H,5-6,19H2,1-4H3
InChIKeyHPLNPAFSORALKR-UHFFFAOYSA-N
XLogP5.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 71584411) is N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide is CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is HPLNPAFSORALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-5-26(6-2)23-16-12-22(13-17-23)19-27(24-14-10-20(3)11-15-24)30(28,29)25-9-7-8-21(4)18-25/h7-18H,5-6,19H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 71584411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).