2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C21H17BrN4O6S — CID 135509006

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H17BrN4O6S/c22-16-5-4-6-17(12-16)25(33(31,32)19-7-2-1-3-8-19)14-21(28)24-23-13-15-11-18(26(29)30)9-10-20(15)27/h1-13,27H,14H2,(H,24,28)/b23-13+
InChIKeyZFSBOLANYQLVMR-YDZHTSKRSA-N
MW533.36 g/mol
LogP3.41
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135509006) has the molecular formula C21H17BrN4O6S and a molecular weight of 533.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135509006
Molecular FormulaC21H17BrN4O6S
Molecular Weight533.36 g/mol
Exact Mass532.01
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H17BrN4O6S/c22-16-5-4-6-17(12-16)25(33(31,32)19-7-2-1-3-8-19)14-21(28)24-23-13-15-11-18(26(29)30)9-10-20(15)27/h1-13,27H,14H2,(H,24,28)/b23-13+
InChIKeyZFSBOLANYQLVMR-YDZHTSKRSA-N
XLogP3.41
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(3,5-dibromo-4-methylanilino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide
CID 135419707
N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
N''-(2-hydroxy-5-nitrobenzylidene)-2-(3,5-dibromo-4-methylphenylamino)acetohydrazide
CID 135932939
2-[(4-Bromophenyl)amino]-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]butanehydrazide
CID 135679122
N-(3-bromophenyl)-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 3857369
N'-(3-bromo-2-hydroxy-5-nitrobenzylidene)-2-[(2-methylphenyl)amino]acetohydrazide
CID 135515707
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 137075287
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077812
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 137180733
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4314618
2-[(3-Bromophenyl)amino]-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135420012
N-(3-bromophenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-4-oxobutanamide
CID 135420190

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135509006) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ZFSBOLANYQLVMR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17BrN4O6S/c22-16-5-4-6-17(12-16)25(33(31,32)19-7-2-1-3-8-19)14-21(28)24-23-13-15-11-18(26(29)30)9-10-20(15)27/h1-13,27H,14H2,(H,24,28)/b23-13+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 533.36 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135509006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).