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

C27H34N2O3S — CID 71623229

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O3S/c1-5-28(6-2)25-14-12-24(13-15-25)21-29(20-23-10-8-7-9-11-23)33(30,31)27-18-16-26(17-19-27)32-22(3)4/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyOTPNJRJWAUMUJP-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.71
Rot. Bonds11

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

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71623229) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID71623229
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H34N2O3S/c1-5-28(6-2)25-14-12-24(13-15-25)21-29(20-23-10-8-7-9-11-23)33(30,31)27-18-16-26(17-19-27)32-22(3)4/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyOTPNJRJWAUMUJP-UHFFFAOYSA-N
XLogP5.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-yloxybenzenesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide (CID 71623229) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is OTPNJRJWAUMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-5-28(6-2)25-14-12-24(13-15-25)21-29(20-23-10-8-7-9-11-23)33(30,31)27-18-16-26(17-19-27)32-22(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-yloxybenzenesulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 466.65 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71623229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).