2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide

C18H17BrN4O4S — CID 4688244

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC#N)cc1)c1ccccc1Br
InChIInChI=1S/C18H17BrN4O4S/c1-28(25,26)23(17-5-3-2-4-16(17)19)13-18(24)22-21-12-14-6-8-15(9-7-14)27-11-10-20/h2-9,12H,11,13H2,1H3,(H,22,24)
InChIKeyPBROVPCAAZCSDN-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.27
Rot. Bonds8

About 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide (PubChem CID 4688244) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
PubChem CID4688244
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC#N)cc1)c1ccccc1Br
InChIInChI=1S/C18H17BrN4O4S/c1-28(25,26)23(17-5-3-2-4-16(17)19)13-18(24)22-21-12-14-6-8-15(9-7-14)27-11-10-20/h2-9,12H,11,13H2,1H3,(H,22,24)
InChIKeyPBROVPCAAZCSDN-UHFFFAOYSA-N
XLogP2.27
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.27
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

N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 92684863
2-(2-bromo-N-methylsulfonylanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3909371
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92660771
[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 2274892
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191518
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 126189694
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135890915
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 43879695
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide (CID 4688244) is 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC#N)cc1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is PBROVPCAAZCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-28(25,26)23(17-5-3-2-4-16(17)19)13-18(24)22-21-12-14-6-8-15(9-7-14)27-11-10-20/h2-9,12H,11,13H2,1H3,(H,22,24).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 465.33 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4688244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).