2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

C26H28BrN3O5S — CID 124544465

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C26H28BrN3O5S/c1-3-16-35-24-15-10-20(17-25(24)34-4-2)18-28-29-26(31)19-30(22-13-11-21(27)12-14-22)36(32,33)23-8-6-5-7-9-23/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,31)/b28-18-
InChIKeyNIIGAEJXPBDIJK-VEILYXNESA-N
MW574.50 g/mol
LogP4.98
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 124544465) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
PubChem CID124544465
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C26H28BrN3O5S/c1-3-16-35-24-15-10-20(17-25(24)34-4-2)18-28-29-26(31)19-30(22-13-11-21(27)12-14-22)36(32,33)23-8-6-5-7-9-23/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,31)/b28-18-
InChIKeyNIIGAEJXPBDIJK-VEILYXNESA-N
XLogP4.98
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6258993
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43878475
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6277911
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 94838393
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4200669

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (CID 124544465) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is NIIGAEJXPBDIJK-VEILYXNESA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-3-16-35-24-15-10-20(17-25(24)34-4-2)18-28-29-26(31)19-30(22-13-11-21(27)12-14-22)36(32,33)23-8-6-5-7-9-23/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,31)/b28-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 574.50 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).