N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

C17H20BrN3O4S — CID 3128299

IUPACN-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)NN=Cc1cc(Br)c(C)o1)S(C)(=O)=O
InChIInChI=1S/C17H20BrN3O4S/c1-11-6-5-7-12(2)17(11)21(26(4,23)24)10-16(22)20-19-9-14-8-15(18)13(3)25-14/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyDBJIMGGQBASBQY-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.88
Rot. Bonds6

About N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 3128299) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID3128299
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC NameN-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)NN=Cc1cc(Br)c(C)o1)S(C)(=O)=O
InChIInChI=1S/C17H20BrN3O4S/c1-11-6-5-7-12(2)17(11)21(26(4,23)24)10-16(22)20-19-9-14-8-15(18)13(3)25-14/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyDBJIMGGQBASBQY-UHFFFAOYSA-N
XLogP2.88
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94838512
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 135934026
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
N-(2-bromophenyl)-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 30169089
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98056049
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 4664994
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126115560

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (CID 3128299) is N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cccc(C)c1N(CC(=O)NN=Cc1cc(Br)c(C)o1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is DBJIMGGQBASBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c1-11-6-5-7-12(2)17(11)21(26(4,23)24)10-16(22)20-19-9-14-8-15(18)13(3)25-14/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 442.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 3128299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).