2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide

C23H20ClF2IN4O4S — CID 174456234

IUPAC2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide
SMILESCOc1c(C(=O)NC2CC2)c(Nc2ccc(I)cc2Cl)c(F)c(F)c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C23H20ClF2IN4O4S/c1-35-21-17(23(32)30-13-6-7-13)20(31-16-8-5-12(27)10-15(16)24)18(25)19(26)22(21)36(33,34)29-11-14-4-2-3-9-28-14/h2-5,8-10,13,29,31H,6-7,11H2,1H3,(H,30,32)
InChIKeyAUVKVHAIMWDJKK-UHFFFAOYSA-N
MW648.86 g/mol
LogP4.74
Rot. Bonds9

About 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide

2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide (PubChem CID 174456234) has the molecular formula C23H20ClF2IN4O4S and a molecular weight of 648.86 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide
PubChem CID174456234
Molecular FormulaC23H20ClF2IN4O4S
Molecular Weight648.86 g/mol
Exact Mass647.99
IUPAC Name2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide
SMILESCOc1c(C(=O)NC2CC2)c(Nc2ccc(I)cc2Cl)c(F)c(F)c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C23H20ClF2IN4O4S/c1-35-21-17(23(32)30-13-6-7-13)20(31-16-8-5-12(27)10-15(16)24)18(25)19(26)22(21)36(33,34)29-11-14-4-2-3-9-28-14/h2-5,8-10,13,29,31H,6-7,11H2,1H3,(H,30,32)
InChIKeyAUVKVHAIMWDJKK-UHFFFAOYSA-N
XLogP4.74
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.86
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide (CID 174456234) is 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide is COc1c(C(=O)NC2CC2)c(Nc2ccc(I)cc2Cl)c(F)c(F)c1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide?
The InChIKey is AUVKVHAIMWDJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2IN4O4S/c1-35-21-17(23(32)30-13-6-7-13)20(31-16-8-5-12(27)10-15(16)24)18(25)19(26)22(21)36(33,34)29-11-14-4-2-3-9-28-14/h2-5,8-10,13,29,31H,6-7,11H2,1H3,(H,30,32).
What are the key properties of 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide?
2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide has a molecular weight of 648.86 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 174456234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).