4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide

C14H8F5N3O4S — CID 16796268

IUPAC4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F5N3O4S/c1-6-2-3-7(4-9(6)22(23)24)27(25,26)21-20-5-8-10(15)12(17)14(19)13(18)11(8)16/h2-5,21H,1H3/b20-5+
InChIKeyDTHXPUGRTGZCBL-DENHBWNVSA-N
MW409.29 g/mol
LogP2.91
Rot. Bonds5

About 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide

4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide (PubChem CID 16796268) has the molecular formula C14H8F5N3O4S and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
PubChem CID16796268
Molecular FormulaC14H8F5N3O4S
Molecular Weight409.29 g/mol
Exact Mass409.02
IUPAC Name4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F5N3O4S/c1-6-2-3-7(4-9(6)22(23)24)27(25,26)21-20-5-8-10(15)12(17)14(19)13(18)11(8)16/h2-5,21H,1H3/b20-5+
InChIKeyDTHXPUGRTGZCBL-DENHBWNVSA-N
XLogP2.91
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135892483
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
N-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9070203
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide (CID 16796268) is 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is DTHXPUGRTGZCBL-DENHBWNVSA-N. The full InChI is InChI=1S/C14H8F5N3O4S/c1-6-2-3-7(4-9(6)22(23)24)27(25,26)21-20-5-8-10(15)12(17)14(19)13(18)11(8)16/h2-5,21H,1H3/b20-5+.
What are the key properties of 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide?
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 409.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 16796268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).