2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide

C23H23BrN4O3S — CID 4200669

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23BrN4O3S/c1-27(2)20-12-8-18(9-13-20)16-25-26-23(29)17-28(21-14-10-19(24)11-15-21)32(30,31)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3,(H,26,29)
InChIKeyBWDUQGPJEKOVLJ-UHFFFAOYSA-N
MW515.43 g/mol
LogP3.86
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 4200669) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID4200669
Molecular FormulaC23H23BrN4O3S
Molecular Weight515.43 g/mol
Exact Mass514.07
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23BrN4O3S/c1-27(2)20-12-8-18(9-13-20)16-25-26-23(29)17-28(21-14-10-19(24)11-15-21)32(30,31)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3,(H,26,29)
InChIKeyBWDUQGPJEKOVLJ-UHFFFAOYSA-N
XLogP3.86
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylanilino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126035335
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 43879754
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838054
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 4200669) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide is CN(C)c1ccc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is BWDUQGPJEKOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3S/c1-27(2)20-12-8-18(9-13-20)16-25-26-23(29)17-28(21-14-10-19(24)11-15-21)32(30,31)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3,(H,26,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 515.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4200669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).