N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide

C16H18BrN3O4S — CID 94838512

IUPACN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-11-4-6-13(7-5-11)20(25(3,22)23)10-16(21)19-18-9-14-8-15(17)12(2)24-14/h4-9H,10H2,1-3H3,(H,19,21)/b18-9-
InChIKeyYRHYCJXJXPKZJB-NVMNQCDNSA-N
MW428.31 g/mol
LogP2.58
Rot. Bonds6

About N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 94838512) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
PubChem CID94838512
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-11-4-6-13(7-5-11)20(25(3,22)23)10-16(21)19-18-9-14-8-15(17)12(2)24-14/h4-9H,10H2,1-3H3,(H,19,21)/b18-9-
InChIKeyYRHYCJXJXPKZJB-NVMNQCDNSA-N
XLogP2.58
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.58
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-(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-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
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-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126115560
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
N-[(Z)-furan-2-ylmethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589064
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 3756517
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide (CID 94838512) is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide is Cc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is YRHYCJXJXPKZJB-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-11-4-6-13(7-5-11)20(25(3,22)23)10-16(21)19-18-9-14-8-15(17)12(2)24-14/h4-9H,10H2,1-3H3,(H,19,21)/b18-9-.
What are the key properties of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 428.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94838512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).