2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide

C21H20BrN3O5S — CID 3518509

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide
SMILESCCOc1ccc(N(CC(=O)NN=Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H20BrN3O5S/c1-2-29-18-9-7-17(8-10-18)25(31(27,28)20-11-5-16(22)6-12-20)15-21(26)24-23-14-19-4-3-13-30-19/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyWQNWKMIXZWRHFS-UHFFFAOYSA-N
MW506.38 g/mol
LogP3.79
Rot. Bonds9

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide (PubChem CID 3518509) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide
PubChem CID3518509
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide
SMILESCCOc1ccc(N(CC(=O)NN=Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H20BrN3O5S/c1-2-29-18-9-7-17(8-10-18)25(31(27,28)20-11-5-16(22)6-12-20)15-21(26)24-23-14-19-4-3-13-30-19/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyWQNWKMIXZWRHFS-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 5195720
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 43882345
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 98082541
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100564056

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide (CID 3518509) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide is CCOc1ccc(N(CC(=O)NN=Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide?
The InChIKey is WQNWKMIXZWRHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-2-29-18-9-7-17(8-10-18)25(31(27,28)20-11-5-16(22)6-12-20)15-21(26)24-23-14-19-4-3-13-30-19/h3-14H,2,15H2,1H3,(H,24,26).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide has a molecular weight of 506.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 3518509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).