N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide

C18H18F3IN2O3S — CID 163679019

IUPACN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
SMILESCOc1c(C)c(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CCC1
InChIInChI=1S/C18H18F3IN2O3S/c1-9-14(20)15(21)16(23-13-7-6-10(22)8-12(13)19)17(18(9)27-2)24-28(25,26)11-4-3-5-11/h6-8,11,23-24H,3-5H2,1-2H3
InChIKeyJJFRUQFEUNWORH-UHFFFAOYSA-N
MW526.32 g/mol
LogP5.06
Rot. Bonds6

About N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide (PubChem CID 163679019) has the molecular formula C18H18F3IN2O3S and a molecular weight of 526.32 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
PubChem CID163679019
Molecular FormulaC18H18F3IN2O3S
Molecular Weight526.32 g/mol
Exact Mass526.00
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
SMILESCOc1c(C)c(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CCC1
InChIInChI=1S/C18H18F3IN2O3S/c1-9-14(20)15(21)16(23-13-7-6-10(22)8-12(13)19)17(18(9)27-2)24-28(25,26)11-4-3-5-11/h6-8,11,23-24H,3-5H2,1-2H3
InChIKeyJJFRUQFEUNWORH-UHFFFAOYSA-N
XLogP5.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide
CID 68794341
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
N-[8-chloro-7-(2-fluoro-4-iodoanilino)-3-methylimidazo[1,5-a]pyridin-6-yl]cyclopropanesulfonamide
CID 66999055
N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide
CID 140562670
N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-5-propyl-3-pyridinyl]cyclobutanesulfonamide
CID 90047945
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524
tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
CID 67083644
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
N-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]cyclohexanesulfonamide
CID 143758056

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide (CID 163679019) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide is COc1c(C)c(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CCC1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide?
The InChIKey is JJFRUQFEUNWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3IN2O3S/c1-9-14(20)15(21)16(23-13-7-6-10(22)8-12(13)19)17(18(9)27-2)24-28(25,26)11-4-3-5-11/h6-8,11,23-24H,3-5H2,1-2H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide?
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide has a molecular weight of 526.32 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide is sourced from PubChem (CID 163679019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).