3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C22H20Cl2FNO3S — CID 58531335

IUPAC3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESCCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C22H20Cl2FNO3S/c1-2-15-3-5-16(6-4-15)13-26(14-17-7-9-19(25)10-8-17)30(28,29)21-12-18(23)11-20(24)22(21)27/h3-12,27H,2,13-14H2,1H3
InChIKeyQPWOOGXRXZSJPA-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.79
Rot. Bonds7

About 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531335) has the molecular formula C22H20Cl2FNO3S and a molecular weight of 468.38 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531335
Molecular FormulaC22H20Cl2FNO3S
Molecular Weight468.38 g/mol
Exact Mass467.05
IUPAC Name3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESCCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C22H20Cl2FNO3S/c1-2-15-3-5-16(6-4-15)13-26(14-17-7-9-19(25)10-8-17)30(28,29)21-12-18(23)11-20(24)22(21)27/h3-12,27H,2,13-14H2,1H3
InChIKeyQPWOOGXRXZSJPA-UHFFFAOYSA-N
XLogP5.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531335) is 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is CCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is QPWOOGXRXZSJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FNO3S/c1-2-15-3-5-16(6-4-15)13-26(14-17-7-9-19(25)10-8-17)30(28,29)21-12-18(23)11-20(24)22(21)27/h3-12,27H,2,13-14H2,1H3.
What are the key properties of 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 468.38 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).