2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide

C22H21BrN4O5S — CID 126189469

IUPAC2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C22H21BrN4O5S/c1-31-20-12-16(11-19(23)22(20)32-2)13-25-26-21(28)15-27(17-7-6-10-24-14-17)33(29,30)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-13-
InChIKeyAWPLMRDVDZJWSY-MXAYSNPKSA-N
MW533.40 g/mol
LogP3.21
Rot. Bonds9

About 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126189469) has the molecular formula C22H21BrN4O5S and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID126189469
Molecular FormulaC22H21BrN4O5S
Molecular Weight533.40 g/mol
Exact Mass532.04
IUPAC Name2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C22H21BrN4O5S/c1-31-20-12-16(11-19(23)22(20)32-2)13-25-26-21(28)15-27(17-7-6-10-24-14-17)33(29,30)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-13-
InChIKeyAWPLMRDVDZJWSY-MXAYSNPKSA-N
XLogP3.21
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 3344590
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077806
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
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-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 5116504
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-(N-methylanilino)phenyl]methylideneamino]acetamide
CID 4663625
N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192171
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide (CID 126189469) is 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is AWPLMRDVDZJWSY-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H21BrN4O5S/c1-31-20-12-16(11-19(23)22(20)32-2)13-25-26-21(28)15-27(17-7-6-10-24-14-17)33(29,30)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-13-.
What are the key properties of 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 533.40 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126189469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).