2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C22H19BrFN3O5S — CID 137162383

IUPAC2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C22H19BrFN3O5S/c1-32-20-12-15(11-19(23)22(20)29)13-25-26-21(28)14-27(17-9-7-16(24)8-10-17)33(30,31)18-5-3-2-4-6-18/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-
InChIKeyNBCMBWRFCSGONV-MXAYSNPKSA-N
MW536.38 g/mol
LogP3.65
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137162383) has the molecular formula C22H19BrFN3O5S and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID137162383
Molecular FormulaC22H19BrFN3O5S
Molecular Weight536.38 g/mol
Exact Mass535.02
IUPAC Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C22H19BrFN3O5S/c1-32-20-12-15(11-19(23)22(20)29)13-25-26-21(28)14-27(17-9-7-16(24)8-10-17)33(30,31)18-5-3-2-4-6-18/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-
InChIKeyNBCMBWRFCSGONV-MXAYSNPKSA-N
XLogP3.65
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 136783054
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 135614244
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126189469
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 137162383) is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is NBCMBWRFCSGONV-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H19BrFN3O5S/c1-32-20-12-15(11-19(23)22(20)29)13-25-26-21(28)14-27(17-9-7-16(24)8-10-17)33(30,31)18-5-3-2-4-6-18/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 536.38 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137162383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).