N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

C21H20BrN3O5S — CID 92661088

IUPACN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCc1oc(/C=N\NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br
InChIInChI=1S/C21H20BrN3O5S/c1-15-20(22)12-19(29-15)13-23-24-21(26)14-25(31(2,27)28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyCYXMAWQHKYUUFM-QRVIBDJDSA-N
MW506.38 g/mol
LogP4.06
Rot. Bonds8

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

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 92661088) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
PubChem CID92661088
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCc1oc(/C=N\NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br
InChIInChI=1S/C21H20BrN3O5S/c1-15-20(22)12-19(29-15)13-23-24-21(26)14-25(31(2,27)28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyCYXMAWQHKYUUFM-QRVIBDJDSA-N
XLogP4.06
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.06
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-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94838512
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43879146
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 6896579
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43879128
N-(2-bromophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1097920
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
N-(4-bromo-3-methylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 2281663
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060097

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 92661088) is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is Cc1oc(/C=N\NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br.
What is the InChIKey of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is CYXMAWQHKYUUFM-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-15-20(22)12-19(29-15)13-23-24-21(26)14-25(31(2,27)28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 506.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 92661088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).