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

C25H32N2O3S — CID 71624302

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-5-26(6-2)23-13-9-21(10-14-23)18-27(19-24-8-7-17-30-24)31(28,29)25-15-11-22(12-16-25)20(3)4/h7-17,20H,5-6,18-19H2,1-4H3
InChIKeyRUHWKBFHCCZIQF-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.64
Rot. Bonds10

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

N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 71624302) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID71624302
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-5-26(6-2)23-13-9-21(10-14-23)18-27(19-24-8-7-17-30-24)31(28,29)25-15-11-22(12-16-25)20(3)4/h7-17,20H,5-6,18-19H2,1-4H3
InChIKeyRUHWKBFHCCZIQF-UHFFFAOYSA-N
XLogP5.64
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.64
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-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide (CID 71624302) is N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is RUHWKBFHCCZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-5-26(6-2)23-13-9-21(10-14-23)18-27(19-24-8-7-17-30-24)31(28,29)25-15-11-22(12-16-25)20(3)4/h7-17,20H,5-6,18-19H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 440.61 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71624302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).