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

C27H34N2O2S — CID 71584412

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O2S/c1-6-28(7-2)25-16-10-23(11-17-25)20-29(26-14-8-22(5)9-15-26)32(30,31)27-18-12-24(13-19-27)21(3)4/h8-19,21H,6-7,20H2,1-5H3
InChIKeyPYKDQCQBGBQOPK-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.36
Rot. Bonds9

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

N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 71584412) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID71584412
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O2S/c1-6-28(7-2)25-16-10-23(11-17-25)20-29(26-14-8-22(5)9-15-26)32(30,31)27-18-12-24(13-19-27)21(3)4/h8-19,21H,6-7,20H2,1-5H3
InChIKeyPYKDQCQBGBQOPK-UHFFFAOYSA-N
XLogP6.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.36
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]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide (CID 71584412) is N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide is CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PYKDQCQBGBQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-6-28(7-2)25-16-10-23(11-17-25)20-29(26-14-8-22(5)9-15-26)32(30,31)27-18-12-24(13-19-27)21(3)4/h8-19,21H,6-7,20H2,1-5H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 6.36, 9 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]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71584412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).