2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine

C20H22F3IN4O2S — CID 24765357

IUPAC2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine
SMILESC=CCCC1(NS(=O)(=O)Nc2c(NC)cc(F)c(F)c2Nc2ccc(I)cc2F)CC1
InChIInChI=1S/C20H22F3IN4O2S/c1-3-4-7-20(8-9-20)28-31(29,30)27-18-16(25-2)11-14(22)17(23)19(18)26-15-6-5-12(24)10-13(15)21/h3,5-6,10-11,25-28H,1,4,7-9H2,2H3
InChIKeyPVMUJDZCTIPFBN-UHFFFAOYSA-N
MW566.39 g/mol
LogP5.24
Rot. Bonds10

About 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine

2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine (PubChem CID 24765357) has the molecular formula C20H22F3IN4O2S and a molecular weight of 566.39 g/mol. Its IUPAC name is 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine.

Molecular Properties

Compound Name2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine
PubChem CID24765357
Molecular FormulaC20H22F3IN4O2S
Molecular Weight566.39 g/mol
Exact Mass566.05
IUPAC Name2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine
SMILESC=CCCC1(NS(=O)(=O)Nc2c(NC)cc(F)c(F)c2Nc2ccc(I)cc2F)CC1
InChIInChI=1S/C20H22F3IN4O2S/c1-3-4-7-20(8-9-20)28-31(29,30)27-18-16(25-2)11-14(22)17(23)19(18)26-15-6-5-12(24)10-13(15)21/h3,5-6,10-11,25-28H,1,4,7-9H2,2H3
InChIKeyPVMUJDZCTIPFBN-UHFFFAOYSA-N
XLogP5.24
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.39
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide;N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 87559481
2-[3,4,6-trifluoro-2-(2-fluoro-4-iodoanilino)anilino]acetaldehyde
CID 89144915
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 59386361
1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
CID 11591614
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 25160469
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
CID 156808854

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine?
The IUPAC name of 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine (CID 24765357) is 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine.
What is the SMILES notation for 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine?
The canonical SMILES for 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine is C=CCCC1(NS(=O)(=O)Nc2c(NC)cc(F)c(F)c2Nc2ccc(I)cc2F)CC1.
What is the InChIKey of 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine?
The InChIKey is PVMUJDZCTIPFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3IN4O2S/c1-3-4-7-20(8-9-20)28-31(29,30)27-18-16(25-2)11-14(22)17(23)19(18)26-15-6-5-12(24)10-13(15)21/h3,5-6,10-11,25-28H,1,4,7-9H2,2H3.
What are the key properties of 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine?
2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine has a molecular weight of 566.39 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine is sourced from PubChem (CID 24765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).