4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide

C19H26N2O2S — CID 90656465

IUPAC4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H26N2O2S/c1-19(2,3)17-8-4-16(5-9-17)14-21-13-12-15-6-10-18(11-7-15)24(20,22)23/h4-11,21H,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyQJEHRLOJGWSEEZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 90656465) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID90656465
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H26N2O2S/c1-19(2,3)17-8-4-16(5-9-17)14-21-13-12-15-6-10-18(11-7-15)24(20,22)23/h4-11,21H,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyQJEHRLOJGWSEEZ-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide (CID 90656465) is 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide is CC(C)(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is QJEHRLOJGWSEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-19(2,3)17-8-4-16(5-9-17)14-21-13-12-15-6-10-18(11-7-15)24(20,22)23/h4-11,21H,12-14H2,1-3H3,(H2,20,22,23).
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 346.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 90656465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).