4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

C16H19ClN2O3S — CID 4723337

IUPAC4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-22-16-7-4-14(17)10-13(16)11-19-9-8-12-2-5-15(6-3-12)23(18,20)21/h2-7,10,19H,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyMEBJPYOZQQKOPN-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.33
Rot. Bonds7

About 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4723337) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4723337
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-22-16-7-4-14(17)10-13(16)11-19-9-8-12-2-5-15(6-3-12)23(18,20)21/h2-7,10,19H,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyMEBJPYOZQQKOPN-UHFFFAOYSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.33
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-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 4723337) is 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is COc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is MEBJPYOZQQKOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-22-16-7-4-14(17)10-13(16)11-19-9-8-12-2-5-15(6-3-12)23(18,20)21/h2-7,10,19H,8-9,11H2,1H3,(H2,18,20,21).
What are the key properties of 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 354.86 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4723337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).