2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C21H20BrN3O5S — CID 94847274

IUPAC2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20BrN3O5S/c1-29-20-10-9-17(22)12-16(20)13-23-24-21(26)15-25(14-18-6-5-11-30-18)31(27,28)19-7-3-2-4-8-19/h2-13H,14-15H2,1H3,(H,24,26)/b23-13-
InChIKeyXAFSFAFYDNEPTH-QRVIBDJDSA-N
MW506.38 g/mol
LogP3.39
Rot. Bonds9

About 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 94847274) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID94847274
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC Name2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20BrN3O5S/c1-29-20-10-9-17(22)12-16(20)13-23-24-21(26)15-25(14-18-6-5-11-30-18)31(27,28)19-7-3-2-4-8-19/h2-13H,14-15H2,1H3,(H,24,26)/b23-13-
InChIKeyXAFSFAFYDNEPTH-QRVIBDJDSA-N
XLogP3.39
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 53.39
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

2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137157567
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012350
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073131
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 137065174
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6256260
2-(benzenesulfonamido)-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 92534259
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 126035497
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 94847262
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 94846766
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137168087
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126017078

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 94847274) is 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is XAFSFAFYDNEPTH-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-29-20-10-9-17(22)12-16(20)13-23-24-21(26)15-25(14-18-6-5-11-30-18)31(27,28)19-7-3-2-4-8-19/h2-13H,14-15H2,1H3,(H,24,26)/b23-13-.
What are the key properties of 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 506.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 94847274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).