N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

C27H34N2O2S — CID 71623227

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O2S/c1-5-28(6-2)26-16-12-24(13-17-26)21-29(20-23-10-8-7-9-11-23)32(30,31)27-18-14-25(15-19-27)22(3)4/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyHGJIZKBPLUWBIF-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.05
Rot. Bonds10

About N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71623227) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71623227
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O2S/c1-5-28(6-2)26-16-12-24(13-17-26)21-29(20-23-10-8-7-9-11-23)32(30,31)27-18-14-25(15-19-27)22(3)4/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyHGJIZKBPLUWBIF-UHFFFAOYSA-N
XLogP6.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.05
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]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 71623227) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HGJIZKBPLUWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-5-28(6-2)26-16-12-24(13-17-26)21-29(20-23-10-8-7-9-11-23)32(30,31)27-18-14-25(15-19-27)22(3)4/h7-19,22H,5-6,20-21H2,1-4H3.
What are the key properties of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 6.05, 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71623227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).