3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide

C26H25F4IN4O4S — CID 156808854

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C26H25F4IN4O4S/c1-26(9-4-10-26)35-40(37,38)34-20-6-3-5-14(21(20)28)11-15-12-17(25(36)33-39-2)24(23(30)22(15)29)32-19-8-7-16(31)13-18(19)27/h3,5-8,12-13,32,34-35H,4,9-11H2,1-2H3,(H,33,36)
InChIKeyLMWLLHDHDDTUEP-UHFFFAOYSA-N
MW692.47 g/mol
LogP5.66
Rot. Bonds10

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide (PubChem CID 156808854) has the molecular formula C26H25F4IN4O4S and a molecular weight of 692.47 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
PubChem CID156808854
Molecular FormulaC26H25F4IN4O4S
Molecular Weight692.47 g/mol
Exact Mass692.06
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C26H25F4IN4O4S/c1-26(9-4-10-26)35-40(37,38)34-20-6-3-5-14(21(20)28)11-15-12-17(25(36)33-39-2)24(23(30)22(15)29)32-19-8-7-16(31)13-18(19)27/h3,5-8,12-13,32,34-35H,4,9-11H2,1-2H3,(H,33,36)
InChIKeyLMWLLHDHDDTUEP-UHFFFAOYSA-N
XLogP5.66
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.47
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
CID 156808803
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808773
5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 156808883
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524
2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
CID 156808833
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide
CID 156808738
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
CID 177168327
N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 175699256
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808935

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide (CID 156808854) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide is CONC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide?
The InChIKey is LMWLLHDHDDTUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4IN4O4S/c1-26(9-4-10-26)35-40(37,38)34-20-6-3-5-14(21(20)28)11-15-12-17(25(36)33-39-2)24(23(30)22(15)29)32-19-8-7-16(31)13-18(19)27/h3,5-8,12-13,32,34-35H,4,9-11H2,1-2H3,(H,33,36).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide has a molecular weight of 692.47 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide is sourced from PubChem (CID 156808854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).