2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

C21H17BrN4O5S — CID 124525683

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O5S/c22-17-8-6-9-18(13-17)25(32(30,31)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-
InChIKeyVHRFYICAFNZFFG-UCQKPKSFSA-N
MW517.36 g/mol
LogP3.70
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 124525683) has the molecular formula C21H17BrN4O5S and a molecular weight of 517.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID124525683
Molecular FormulaC21H17BrN4O5S
Molecular Weight517.36 g/mol
Exact Mass516.01
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O5S/c22-17-8-6-9-18(13-17)25(32(30,31)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-
InChIKeyVHRFYICAFNZFFG-UCQKPKSFSA-N
XLogP3.70
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 43879026
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 94838048
2-[benzenesulfonyl(benzyl)amino]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 2247598
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6877590
2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 3109606
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 4666294
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43879296
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060228

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 124525683) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is VHRFYICAFNZFFG-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H17BrN4O5S/c22-17-8-6-9-18(13-17)25(32(30,31)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 517.36 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 124525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).