7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

C24H22F3IN6O5S — CID 177378978

IUPAC7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C24H22F3IN6O5S/c1-29-40(37,38)33-18-4-2-3-13(20(18)26)11-34-12-30-23-19(34)10-15(24(36)32-39-8-7-35)22(21(23)27)31-17-6-5-14(28)9-16(17)25/h2-6,9-10,12,29,31,33,35H,7-8,11H2,1H3,(H,32,36)
InChIKeyMQAOAAKQIZALDR-UHFFFAOYSA-N
MW690.44 g/mol
LogP3.38
Rot. Bonds11

About 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 177378978) has the molecular formula C24H22F3IN6O5S and a molecular weight of 690.44 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID177378978
Molecular FormulaC24H22F3IN6O5S
Molecular Weight690.44 g/mol
Exact Mass690.04
IUPAC Name7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C24H22F3IN6O5S/c1-29-40(37,38)33-18-4-2-3-13(20(18)26)11-34-12-30-23-19(34)10-15(24(36)32-39-8-7-35)22(21(23)27)31-17-6-5-14(28)9-16(17)25/h2-6,9-10,12,29,31,33,35H,7-8,11H2,1H3,(H,32,36)
InChIKeyMQAOAAKQIZALDR-UHFFFAOYSA-N
XLogP3.38
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.44
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 177378978) is 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F.
What is the InChIKey of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is MQAOAAKQIZALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN6O5S/c1-29-40(37,38)33-18-4-2-3-13(20(18)26)11-34-12-30-23-19(34)10-15(24(36)32-39-8-7-35)22(21(23)27)31-17-6-5-14(28)9-16(17)25/h2-6,9-10,12,29,31,33,35H,7-8,11H2,1H3,(H,32,36).
What are the key properties of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 690.44 g/mol, XLogP of 3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 177378978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).