4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide

C19H17ClN2O3S — CID 70701381

IUPAC4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-18-8-4-5-14(19(18)23)13-21-15-9-11-17(12-10-15)26(24,25)22-16-6-2-1-3-7-16/h1-12,21-23H,13H2
InChIKeyGCURVWYFJBQEQS-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.46
Rot. Bonds6

About 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide

4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide (PubChem CID 70701381) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
PubChem CID70701381
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-18-8-4-5-14(19(18)23)13-21-15-9-11-17(12-10-15)26(24,25)22-16-6-2-1-3-7-16/h1-12,21-23H,13H2
InChIKeyGCURVWYFJBQEQS-UHFFFAOYSA-N
XLogP4.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.46
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-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide (CID 70701381) is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The InChIKey is GCURVWYFJBQEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-18-8-4-5-14(19(18)23)13-21-15-9-11-17(12-10-15)26(24,25)22-16-6-2-1-3-7-16/h1-12,21-23H,13H2.
What are the key properties of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide has a molecular weight of 388.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 70701381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).