4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide

C13H13ClN2O3S — CID 29034199

IUPAC4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C13H13ClN2O3S/c14-10-1-6-13(17)9(7-10)8-16-11-2-4-12(5-3-11)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)
InChIKeyVNQKYCSNBORKSG-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.31
Rot. Bonds4

About 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide

4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 29034199) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID29034199
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C13H13ClN2O3S/c14-10-1-6-13(17)9(7-10)8-16-11-2-4-12(5-3-11)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)
InChIKeyVNQKYCSNBORKSG-UHFFFAOYSA-N
XLogP2.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 29034199) is 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is VNQKYCSNBORKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-10-1-6-13(17)9(7-10)8-16-11-2-4-12(5-3-11)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19).
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 312.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 29034199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).