4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide

C25H21ClN2O3S — CID 70701371

IUPAC4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-24-8-4-7-20(25(24)29)17-27-21-13-15-23(16-14-21)32(30,31)28-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h1-16,27-29H,17H2
InChIKeyDWWRIROXKHMJOG-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.13
Rot. Bonds7

About 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide

4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide (PubChem CID 70701371) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
PubChem CID70701371
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-24-8-4-7-20(25(24)29)17-27-21-13-15-23(16-14-21)32(30,31)28-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h1-16,27-29H,17H2
InChIKeyDWWRIROXKHMJOG-UHFFFAOYSA-N
XLogP6.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide (CID 70701371) is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
The InChIKey is DWWRIROXKHMJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c26-24-8-4-7-20(25(24)29)17-27-21-13-15-23(16-14-21)32(30,31)28-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h1-16,27-29H,17H2.
What are the key properties of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide has a molecular weight of 464.97 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).