N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide

C25H30N2O2S — CID 71624052

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N2O2S/c1-4-26(5-2)24-15-13-23(14-16-24)20-27(19-22-9-7-6-8-10-22)30(28,29)25-17-11-21(3)12-18-25/h6-18H,4-5,19-20H2,1-3H3
InChIKeyJCWSHTMGPCJHIO-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.23
Rot. Bonds9

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

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 71624052) 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]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID71624052
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N2O2S/c1-4-26(5-2)24-15-13-23(14-16-24)20-27(19-22-9-7-6-8-10-22)30(28,29)25-17-11-21(3)12-18-25/h6-18H,4-5,19-20H2,1-3H3
InChIKeyJCWSHTMGPCJHIO-UHFFFAOYSA-N
XLogP5.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.23
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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Related Compounds

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 71624059
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
CID 1167043
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide (CID 71624052) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is JCWSHTMGPCJHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-4-26(5-2)24-15-13-23(14-16-24)20-27(19-22-9-7-6-8-10-22)30(28,29)25-17-11-21(3)12-18-25/h6-18H,4-5,19-20H2,1-3H3.
What are the key properties of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 5.23, 9 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71624052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).