2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide

C26H26ClF3IN3O4S — CID 156808883

IUPAC2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3Cl)c(F)c2F)c1F
InChIInChI=1S/C26H26ClF3IN3O4S/c1-5-39(36,37)34-20-8-6-7-14(21(20)28)11-15-12-17(25(35)33-38-26(2,3)4)24(23(30)22(15)29)32-19-10-9-16(31)13-18(19)27/h6-10,12-13,32,34H,5,11H2,1-4H3,(H,33,35)
InChIKeyMEPYJUWXGSNWDU-UHFFFAOYSA-N
MW695.93 g/mol
LogP6.92
Rot. Bonds9

About 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide

2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide (PubChem CID 156808883) has the molecular formula C26H26ClF3IN3O4S and a molecular weight of 695.93 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
PubChem CID156808883
Molecular FormulaC26H26ClF3IN3O4S
Molecular Weight695.93 g/mol
Exact Mass695.03
IUPAC Name2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3Cl)c(F)c2F)c1F
InChIInChI=1S/C26H26ClF3IN3O4S/c1-5-39(36,37)34-20-8-6-7-14(21(20)28)11-15-12-17(25(35)33-38-26(2,3)4)24(23(30)22(15)29)32-19-10-9-16(31)13-18(19)27/h6-10,12-13,32,34H,5,11H2,1-4H3,(H,33,35)
InChIKeyMEPYJUWXGSNWDU-UHFFFAOYSA-N
XLogP6.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 56.92
H-Bond Donors ≤ 53
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-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808773
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
CID 156808854
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808979
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide (CID 156808883) is 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide is CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3Cl)c(F)c2F)c1F.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?
The InChIKey is MEPYJUWXGSNWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3IN3O4S/c1-5-39(36,37)34-20-8-6-7-14(21(20)28)11-15-12-17(25(35)33-38-26(2,3)4)24(23(30)22(15)29)32-19-10-9-16(31)13-18(19)27/h6-10,12-13,32,34H,5,11H2,1-4H3,(H,33,35).
What are the key properties of 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?
2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide has a molecular weight of 695.93 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide is sourced from PubChem (CID 156808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).