N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide

C21H18BrCl2N3O4S — CID 98056049

IUPACN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H18BrCl2N3O4S/c1-13-3-5-19(6-4-13)32(29,30)27(17-8-15(23)7-16(24)9-17)12-21(28)26-25-11-18-10-20(22)14(2)31-18/h3-11H,12H2,1-2H3,(H,26,28)/b25-11-
InChIKeyHMNGTQGBDLDXQD-GATIEOLUSA-N
MW559.27 g/mol
LogP5.31
Rot. Bonds7

About N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98056049) has the molecular formula C21H18BrCl2N3O4S and a molecular weight of 559.27 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98056049
Molecular FormulaC21H18BrCl2N3O4S
Molecular Weight559.27 g/mol
Exact Mass556.96
IUPAC NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H18BrCl2N3O4S/c1-13-3-5-19(6-4-13)32(29,30)27(17-8-15(23)7-16(24)9-17)12-21(28)26-25-11-18-10-20(22)14(2)31-18/h3-11H,12H2,1-2H3,(H,26,28)/b25-11-
InChIKeyHMNGTQGBDLDXQD-GATIEOLUSA-N
XLogP5.31
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.27
LogP ≤ 55.31
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

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94838512
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 92644372
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98061924
N-(2-bromophenyl)-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891686
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126115560
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126317365
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124596870
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5020035

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98056049) is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is HMNGTQGBDLDXQD-GATIEOLUSA-N. The full InChI is InChI=1S/C21H18BrCl2N3O4S/c1-13-3-5-19(6-4-13)32(29,30)27(17-8-15(23)7-16(24)9-17)12-21(28)26-25-11-18-10-20(22)14(2)31-18/h3-11H,12H2,1-2H3,(H,26,28)/b25-11-.
What are the key properties of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 559.27 g/mol, XLogP of 5.31, 7 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-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98056049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).