4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide

C16H20N2O3S — CID 118736325

IUPAC4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1O
InChIInChI=1S/C16H20N2O3S/c1-12-3-2-4-14(16(12)19)11-18-10-9-13-5-7-15(8-6-13)22(17,20)21/h2-8,18-19H,9-11H2,1H3,(H2,17,20,21)
InChIKeyPYZCQFCIGHPJDG-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.68
Rot. Bonds6

About 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 118736325) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID118736325
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1O
InChIInChI=1S/C16H20N2O3S/c1-12-3-2-4-14(16(12)19)11-18-10-9-13-5-7-15(8-6-13)22(17,20)21/h2-8,18-19H,9-11H2,1H3,(H2,17,20,21)
InChIKeyPYZCQFCIGHPJDG-UHFFFAOYSA-N
XLogP1.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-Methylphenyl)sulfonyl-1-piperazinyl]methyl]-4-propan-2-ylphenol
CID 1040497
4-[2-[(4-Hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 61580695
4-[2-[(2-Hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 61580845
N-[1-(4-hydroxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 72725550
N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 72725554
4-[[(4-Hydroxyphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
CID 90656461
4-[2-[(2-Hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 90656468
4-[(2-Hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115950959
4-[2-[(5-Bromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736326
4-[2-[(5-Chloro-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736327
4-[2-[(2-Hydroxy-3-methylphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 136198643
2-Methyl-6-[4-(toluene-4-sulfonyl)-piperazin-1-ylmethyl]-phenol
CID 652729

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide (CID 118736325) is 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide is Cc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1O.
What is the InChIKey of 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is PYZCQFCIGHPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-12-3-2-4-14(16(12)19)11-18-10-9-13-5-7-15(8-6-13)22(17,20)21/h2-8,18-19H,9-11H2,1H3,(H2,17,20,21).
What are the key properties of 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118736325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).