4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide

C24H28N4O4S — CID 70701397

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCNCC4)c3)cc2)c1O
InChIInChI=1S/C24H28N4O4S/c1-32-23-7-2-4-18(24(23)29)17-26-19-8-10-22(11-9-19)33(30,31)27-20-5-3-6-21(16-20)28-14-12-25-13-15-28/h2-11,16,25-27,29H,12-15,17H2,1H3
InChIKeyGSZUWQZVCBJBHO-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.22
Rot. Bonds8

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide (PubChem CID 70701397) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide
PubChem CID70701397
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCNCC4)c3)cc2)c1O
InChIInChI=1S/C24H28N4O4S/c1-32-23-7-2-4-18(24(23)29)17-26-19-8-10-22(11-9-19)33(30,31)27-20-5-3-6-21(16-20)28-14-12-25-13-15-28/h2-11,16,25-27,29H,12-15,17H2,1H3
InChIKeyGSZUWQZVCBJBHO-UHFFFAOYSA-N
XLogP3.22
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide
CID 513421
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-phenylbenzenesulfonamide
CID 70701387
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-naphthalen-1-ylbenzenesulfonamide
CID 70701393
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-naphthalen-2-ylbenzenesulfonamide
CID 70701412
N-(3-tert-butylphenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 76321347
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 76332191
Tert-butyl 4-[3-[[4-[(2-hydroxy-3-methoxyphenyl)methylamino]phenyl]sulfonylamino]phenyl]piperidine-1-carboxylate
CID 76335829
Vanyldisulfamide
CID 216267
4-[(2,3-Dimethoxybenzyl)amino]benzenesulfonamide
CID 834458
4-({2-[(2-Fluorobenzyl)oxy]-3-methoxybenzyl}amino)benzenesulfonamide
CID 979804
4-{[2-(Allyloxy)-3-methoxybenzyl]amino}benzenesulfonamide
CID 1817841
N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 16189257

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide (CID 70701397) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCNCC4)c3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide?
The InChIKey is GSZUWQZVCBJBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-32-23-7-2-4-18(24(23)29)17-26-19-8-10-22(11-9-19)33(30,31)27-20-5-3-6-21(16-20)28-14-12-25-13-15-28/h2-11,16,25-27,29H,12-15,17H2,1H3.
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperazin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).