N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide

C21H18F3N3O2S — CID 89144911

IUPACN-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide
SMILESNc1ccc(-c2ccc(Nc3c(NS(=O)(=O)C4CC4)ccc(F)c3F)c(F)c2)cc1
InChIInChI=1S/C21H18F3N3O2S/c22-16-8-10-19(27-30(28,29)15-6-7-15)21(20(16)24)26-18-9-3-13(11-17(18)23)12-1-4-14(25)5-2-12/h1-5,8-11,15,26-27H,6-7,25H2
InChIKeyPHVPUSLCDJHZIM-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.00
Rot. Bonds6

About N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide

N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide (PubChem CID 89144911) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide
PubChem CID89144911
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC NameN-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide
SMILESNc1ccc(-c2ccc(Nc3c(NS(=O)(=O)C4CC4)ccc(F)c3F)c(F)c2)cc1
InChIInChI=1S/C21H18F3N3O2S/c22-16-8-10-19(27-30(28,29)15-6-7-15)21(20(16)24)26-18-9-3-13(11-17(18)23)12-1-4-14(25)5-2-12/h1-5,8-11,15,26-27H,6-7,25H2
InChIKeyPHVPUSLCDJHZIM-UHFFFAOYSA-N
XLogP5.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide (CID 89144911) is N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide is Nc1ccc(-c2ccc(Nc3c(NS(=O)(=O)C4CC4)ccc(F)c3F)c(F)c2)cc1.
What is the InChIKey of N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide?
The InChIKey is PHVPUSLCDJHZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c22-16-8-10-19(27-30(28,29)15-6-7-15)21(20(16)24)26-18-9-3-13(11-17(18)23)12-1-4-14(25)5-2-12/h1-5,8-11,15,26-27H,6-7,25H2.
What are the key properties of N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide?
N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide has a molecular weight of 433.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-aminophenyl)-2-fluoroanilino]-3,4-difluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 89144911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).