N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide

C20H14F4N4O5S — CID 4282380

IUPACN-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H14F4N4O5S/c21-14-5-7-15(8-6-14)27-34(32,33)16-3-1-2-12(10-16)19(29)26-25-17-9-4-13(20(22,23)24)11-18(17)28(30)31/h1-11,25,27H,(H,26,29)
InChIKeyKIESJMADFJKPQT-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.31
Rot. Bonds7

About N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide

N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide (PubChem CID 4282380) has the molecular formula C20H14F4N4O5S and a molecular weight of 498.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
PubChem CID4282380
Molecular FormulaC20H14F4N4O5S
Molecular Weight498.41 g/mol
Exact Mass498.06
IUPAC NameN-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H14F4N4O5S/c21-14-5-7-15(8-6-14)27-34(32,33)16-3-1-2-12(10-16)19(29)26-25-17-9-4-13(20(22,23)24)11-18(17)28(30)31/h1-11,25,27H,(H,26,29)
InChIKeyKIESJMADFJKPQT-UHFFFAOYSA-N
XLogP4.31
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide 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

3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2518308
N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-fluoro-N-[2-fluoro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 18893459
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide (CID 4282380) is N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The InChIKey is KIESJMADFJKPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O5S/c21-14-5-7-15(8-6-14)27-34(32,33)16-3-1-2-12(10-16)19(29)26-25-17-9-4-13(20(22,23)24)11-18(17)28(30)31/h1-11,25,27H,(H,26,29).
What are the key properties of N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide has a molecular weight of 498.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 4282380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).