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

C24H26ClN3O3S — CID 70701421

IUPAC4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-23-3-1-2-19(24(23)29)16-27-20-8-10-22(11-9-20)32(30,31)28-21-6-4-17(5-7-21)18-12-14-26-15-13-18/h1-11,18,26-29H,12-16H2
InChIKeySAYMJTNRPRUXTO-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.93
Rot. Bonds7

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

4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide (PubChem CID 70701421) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
PubChem CID70701421
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-23-3-1-2-19(24(23)29)16-27-20-8-10-22(11-9-20)32(30,31)28-21-6-4-17(5-7-21)18-12-14-26-15-13-18/h1-11,18,26-29H,12-16H2
InChIKeySAYMJTNRPRUXTO-UHFFFAOYSA-N
XLogP4.93
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-piperidin-4-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide (CID 70701421) is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide is O=S(=O)(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
The InChIKey is SAYMJTNRPRUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c25-23-3-1-2-19(24(23)29)16-27-20-8-10-22(11-9-20)32(30,31)28-21-6-4-17(5-7-21)18-12-14-26-15-13-18/h1-11,18,26-29H,12-16H2.
What are the key properties of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).