N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide

C25H38N2O2S — CID 71583831

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C25H38N2O2S/c1-5-8-9-10-11-19-27(30(28,29)25-14-12-13-22(4)20-25)21-23-15-17-24(18-16-23)26(6-2)7-3/h12-18,20H,5-11,19,21H2,1-4H3
InChIKeyRNOHAFDMYUTMEF-UHFFFAOYSA-N
MW430.66 g/mol
LogP6.00
Rot. Bonds13

About N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide (PubChem CID 71583831) has the molecular formula C25H38N2O2S and a molecular weight of 430.66 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide
PubChem CID71583831
Molecular FormulaC25H38N2O2S
Molecular Weight430.66 g/mol
Exact Mass430.27
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C25H38N2O2S/c1-5-8-9-10-11-19-27(30(28,29)25-14-12-13-22(4)20-25)21-23-15-17-24(18-16-23)26(6-2)7-3/h12-18,20H,5-11,19,21H2,1-4H3
InChIKeyRNOHAFDMYUTMEF-UHFFFAOYSA-N
XLogP6.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.00
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide (CID 71583831) is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide?
The InChIKey is RNOHAFDMYUTMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2S/c1-5-8-9-10-11-19-27(30(28,29)25-14-12-13-22(4)20-25)21-23-15-17-24(18-16-23)26(6-2)7-3/h12-18,20H,5-11,19,21H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-3-methylbenzenesulfonamide has a molecular weight of 430.66 g/mol, XLogP of 6.00, 13 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-heptyl-3-methylbenzenesulfonamide is sourced from PubChem (CID 71583831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).