N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide

C28H30N2O2S — CID 71623284

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H30N2O2S/c1-3-29(4-2)27-17-14-24(15-18-27)22-30(21-23-10-6-5-7-11-23)33(31,32)28-19-16-25-12-8-9-13-26(25)20-28/h5-20H,3-4,21-22H2,1-2H3
InChIKeyOXFTXKWJAVZDDB-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.08
Rot. Bonds9

About N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide (PubChem CID 71623284) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide
PubChem CID71623284
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H30N2O2S/c1-3-29(4-2)27-17-14-24(15-18-27)22-30(21-23-10-6-5-7-11-23)33(31,32)28-19-16-25-12-8-9-13-26(25)20-28/h5-20H,3-4,21-22H2,1-2H3
InChIKeyOXFTXKWJAVZDDB-UHFFFAOYSA-N
XLogP6.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.08
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]naphthalene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide (CID 71623284) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
The InChIKey is OXFTXKWJAVZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-3-29(4-2)27-17-14-24(15-18-27)22-30(21-23-10-6-5-7-11-23)33(31,32)28-19-16-25-12-8-9-13-26(25)20-28/h5-20H,3-4,21-22H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]naphthalene-2-sulfonamide has a molecular weight of 458.63 g/mol, XLogP of 6.08, 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]naphthalene-2-sulfonamide is sourced from PubChem (CID 71623284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).