N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide

C20H15F2N3O8S2 — CID 3827402

IUPACN-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F2N3O8S2/c1-12-3-6-15(10-19(12)23(26)27)34(30,31)25(14-5-8-17(21)18(22)9-14)35(32,33)16-7-4-13(2)20(11-16)24(28)29/h3-11H,1-2H3
InChIKeyHXHFARWRJXTBJU-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.98
Rot. Bonds7

About N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide

N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide (PubChem CID 3827402) has the molecular formula C20H15F2N3O8S2 and a molecular weight of 527.48 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide
PubChem CID3827402
Molecular FormulaC20H15F2N3O8S2
Molecular Weight527.48 g/mol
Exact Mass527.03
IUPAC NameN-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F2N3O8S2/c1-12-3-6-15(10-19(12)23(26)27)34(30,31)25(14-5-8-17(21)18(22)9-14)35(32,33)16-7-4-13(2)20(11-16)24(28)29/h3-11H,1-2H3
InChIKeyHXHFARWRJXTBJU-UHFFFAOYSA-N
XLogP3.98
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
N-(3,4-difluorophenyl)-N,4-dimethylbenzenesulfonamide
CID 47387538
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
N,4-dimethyl-3-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 99802703

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide (CID 3827402) is N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide?
The InChIKey is HXHFARWRJXTBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O8S2/c1-12-3-6-15(10-19(12)23(26)27)34(30,31)25(14-5-8-17(21)18(22)9-14)35(32,33)16-7-4-13(2)20(11-16)24(28)29/h3-11H,1-2H3.
What are the key properties of N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide?
N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide has a molecular weight of 527.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3827402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).