N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide

C25H30N2O2S — CID 71623342

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-26(4-2)25-17-15-23(16-18-25)20-27(19-22-11-7-5-8-12-22)30(28,29)21-24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3
InChIKeyLYYHNTHHOBIREI-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.07
Rot. Bonds10

About N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide (PubChem CID 71623342) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide
PubChem CID71623342
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-26(4-2)25-17-15-23(16-18-25)20-27(19-22-11-7-5-8-12-22)30(28,29)21-24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3
InChIKeyLYYHNTHHOBIREI-UHFFFAOYSA-N
XLogP5.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide (CID 71623342) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is LYYHNTHHOBIREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-3-26(4-2)25-17-15-23(16-18-25)20-27(19-22-11-7-5-8-12-22)30(28,29)21-24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 71623342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).