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

C21H17BrN4O6S — CID 4314618

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=Cc1cc([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)
InChIKeyZFSBOLANYQLVMR-UHFFFAOYSA-N
MW533.36 g/mol
LogP3.41
Rot. Bonds8

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

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 4314618) has the molecular formula C21H17BrN4O6S and a molecular weight of 533.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID4314618
Molecular FormulaC21H17BrN4O6S
Molecular Weight533.36 g/mol
Exact Mass532.01
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=Cc1cc([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)
InChIKeyZFSBOLANYQLVMR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 4314618) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ZFSBOLANYQLVMR-UHFFFAOYSA-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).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(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-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4314618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).