3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

C13H13N3O5S — CID 25237325

IUPAC3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H13N3O5S/c1-9-3-5-12(7-10(9)2)22(19,20)15-14-8-11-4-6-13(21-11)16(17)18/h3-8,15H,1-2H3/b14-8-
InChIKeyGPZDGEOIKJHCPF-ZSOIEALJSA-N
MW323.33 g/mol
LogP2.12
Rot. Bonds5

About 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (PubChem CID 25237325) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
PubChem CID25237325
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H13N3O5S/c1-9-3-5-12(7-10(9)2)22(19,20)15-14-8-11-4-6-13(21-11)16(17)18/h3-8,15H,1-2H3/b14-8-
InChIKeyGPZDGEOIKJHCPF-ZSOIEALJSA-N
XLogP2.12
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N'-[(Z)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237401
3-(diethylsulfamoyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6901828
2,4,6-trimethyl-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237328
4-methyl-N'-[(5-nitro-2-furyl)methylene]benzenesulfonohydrazide
CID 5364312
4-fluoro-N'-[(Z)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237323
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-sulfamoylbenzamide
CID 45109608
2-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]benzene-1-sulfonic acid
CID 4199450
4-methyl-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 5341194
4-fluoro-N-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
CID 24819637
4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
CID 2725404
4-methyl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
CID 6288195
4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44827976

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (CID 25237325) is 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The InChIKey is GPZDGEOIKJHCPF-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-9-3-5-12(7-10(9)2)22(19,20)15-14-8-11-4-6-13(21-11)16(17)18/h3-8,15H,1-2H3/b14-8-.
What are the key properties of 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide has a molecular weight of 323.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 25237325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).