4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide

C23H19ClN2O3S — CID 70701396

IUPAC4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C23H19ClN2O3S/c24-22-7-3-6-18(23(22)27)15-25-19-10-12-21(13-11-19)30(28,29)26-20-9-8-16-4-1-2-5-17(16)14-20/h1-14,25-27H,15H2
InChIKeyNJYXWXLBXPBUFY-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.61
Rot. Bonds6

About 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide

4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide (PubChem CID 70701396) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide
PubChem CID70701396
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C23H19ClN2O3S/c24-22-7-3-6-18(23(22)27)15-25-19-10-12-21(13-11-19)30(28,29)26-20-9-8-16-4-1-2-5-17(16)14-20/h1-14,25-27H,15H2
InChIKeyNJYXWXLBXPBUFY-UHFFFAOYSA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.61
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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Related Compounds

6-(Dimethylamino)-3-(3',5'-dichloro-2-hydroxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7g)
CID 126842705
4-[(3-Chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950960
4-{[(3,5-Dichloro-2-hydroxyphenyl)methyl]amino}benzene-1-sulfonamide
CID 29559803
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
CID 70701371
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
CID 70701381
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-1-ylbenzenesulfonamide
CID 70701406
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
CID 70701421
CID 70701408
CID 70701408
CID 70701420
CID 70701420
CID 70701417
CID 70701417
CID 70701437
CID 70701437
CID 70701439
CID 70701439

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide (CID 70701396) is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide is O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide?
The InChIKey is NJYXWXLBXPBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-22-7-3-6-18(23(22)27)15-25-19-10-12-21(13-11-19)30(28,29)26-20-9-8-16-4-1-2-5-17(16)14-20/h1-14,25-27H,15H2.
What are the key properties of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide?
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide has a molecular weight of 438.94 g/mol, XLogP of 5.61, 6 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-naphthalen-2-ylbenzenesulfonamide is sourced from PubChem (CID 70701396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).