4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

C16H20N2O3S — CID 4718971

IUPAC4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyDJIQHQYIPAYBKR-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.67
Rot. Bonds7

About 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4718971) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4718971
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyDJIQHQYIPAYBKR-UHFFFAOYSA-N
XLogP1.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 4718971) is 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is DJIQHQYIPAYBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20).
What are the key properties of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4718971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).