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

C21H17BrN4O5S — CID 124542642

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17BrN4O5S/c22-17-5-4-6-19(13-17)25(32(30,31)20-7-2-1-3-8-20)15-21(27)24-23-14-16-9-11-18(12-10-16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-
InChIKeyKNQGINUCEZBVAP-UCQKPKSFSA-N
MW517.36 g/mol
LogP3.70
Rot. Bonds8

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

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 124542642) 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)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID124542642
Molecular FormulaC21H17BrN4O5S
Molecular Weight517.36 g/mol
Exact Mass516.01
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17BrN4O5S/c22-17-5-4-6-19(13-17)25(32(30,31)20-7-2-1-3-8-20)15-21(27)24-23-14-16-9-11-18(12-10-16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-
InChIKeyKNQGINUCEZBVAP-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-nitrophenyl)methylideneamino]acetamide
CID 124525683
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588758
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137077728
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 92511293
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4200669
N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50890842
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (CID 124542642) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KNQGINUCEZBVAP-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H17BrN4O5S/c22-17-5-4-6-19(13-17)25(32(30,31)20-7-2-1-3-8-20)15-21(27)24-23-14-16-9-11-18(12-10-16)26(28)29/h1-14H,15H2,(H,24,27)/b23-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-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)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 124542642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).