2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide

C21H18ClN3O4S — CID 3108708

IUPAC2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NN=Cc1ccccc1O
InChIInChI=1S/C21H18ClN3O4S/c22-17-10-12-18(13-11-17)25(30(28,29)19-7-2-1-3-8-19)15-21(27)24-23-14-16-6-4-5-9-20(16)26/h1-14,26H,15H2,(H,24,27)
InChIKeyCEDCVOJESGUGKQ-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.39
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3108708) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID3108708
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NN=Cc1ccccc1O
InChIInChI=1S/C21H18ClN3O4S/c22-17-10-12-18(13-11-17)25(30(28,29)19-7-2-1-3-8-19)15-21(27)24-23-14-16-6-4-5-9-20(16)26/h1-14,26H,15H2,(H,24,27)
InChIKeyCEDCVOJESGUGKQ-UHFFFAOYSA-N
XLogP3.39
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (CID 3108708) is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NN=Cc1ccccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is CEDCVOJESGUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-17-10-12-18(13-11-17)25(30(28,29)19-7-2-1-3-8-19)15-21(27)24-23-14-16-6-4-5-9-20(16)26/h1-14,26H,15H2,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 443.91 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3108708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).