2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide

C21H20BrN3O4S — CID 94838500

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-15-8-10-17(11-9-15)25(30(27,28)19-6-4-3-5-7-19)14-21(26)24-23-13-18-12-20(22)16(2)29-18/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyWDUDHEIRADTLCP-QRVIBDJDSA-N
MW490.38 g/mol
LogP4.00
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide (PubChem CID 94838500) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
PubChem CID94838500
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-15-8-10-17(11-9-15)25(30(27,28)19-6-4-3-5-7-19)14-21(26)24-23-13-18-12-20(22)16(2)29-18/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyWDUDHEIRADTLCP-QRVIBDJDSA-N
XLogP4.00
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.00
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-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94838512
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-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
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-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 94838048
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838054
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4200669
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 50889911

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide (CID 94838500) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2cc(Br)c(C)o2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide?
The InChIKey is WDUDHEIRADTLCP-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-15-8-10-17(11-9-15)25(30(27,28)19-6-4-3-5-7-19)14-21(26)24-23-13-18-12-20(22)16(2)29-18/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide has a molecular weight of 490.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 94838500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).