3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide

C14H15ClN2O3S — CID 115951552

IUPAC3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2cccc(Cl)c2O)c1
InChIInChI=1S/C14H15ClN2O3S/c15-13-6-2-4-11(14(13)18)9-17-8-10-3-1-5-12(7-10)21(16,19)20/h1-7,17-18H,8-9H2,(H2,16,19,20)
InChIKeyREBKPADQNRMKEY-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.98
Rot. Bonds5

About 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide

3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide (PubChem CID 115951552) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
PubChem CID115951552
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2cccc(Cl)c2O)c1
InChIInChI=1S/C14H15ClN2O3S/c15-13-6-2-4-11(14(13)18)9-17-8-10-3-1-5-12(7-10)21(16,19)20/h1-7,17-18H,8-9H2,(H2,16,19,20)
InChIKeyREBKPADQNRMKEY-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.98
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

3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 61319103
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951515
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[[(5-chlorofuran-2-yl)methylamino]methyl]benzenesulfonamide
CID 60859954
3-[[(5-hydroxy-2-pyridinyl)methylamino]methyl]benzenesulfonamide
CID 79783825
3-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]benzenesulfonamide
CID 64592159
3-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 60857834
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide (CID 115951552) is 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CNCc2cccc(Cl)c2O)c1.
What is the InChIKey of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The InChIKey is REBKPADQNRMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-13-6-2-4-11(14(13)18)9-17-8-10-3-1-5-12(7-10)21(16,19)20/h1-7,17-18H,8-9H2,(H2,16,19,20).
What are the key properties of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide has a molecular weight of 326.81 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 115951552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).