2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide

C17H16F4N6O3S — CID 167079732

IUPAC2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCNc1ncnc2[nH]ccc12
InChIInChI=1S/C17H16F4N6O3S/c1-27(2)31(29,30)14-9(10(18)11(19)12(20)13(14)21)17(28)24-6-5-23-16-8-3-4-22-15(8)25-7-26-16/h3-4,7H,5-6H2,1-2H3,(H,24,28)(H2,22,23,25,26)
InChIKeyVDDNBCSMXCNGSH-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.61
Rot. Bonds7

About 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide

2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide (PubChem CID 167079732) has the molecular formula C17H16F4N6O3S and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide
PubChem CID167079732
Molecular FormulaC17H16F4N6O3S
Molecular Weight460.41 g/mol
Exact Mass460.09
IUPAC Name2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCNc1ncnc2[nH]ccc12
InChIInChI=1S/C17H16F4N6O3S/c1-27(2)31(29,30)14-9(10(18)11(19)12(20)13(14)21)17(28)24-6-5-23-16-8-3-4-22-15(8)25-7-26-16/h3-4,7H,5-6H2,1-2H3,(H,24,28)(H2,22,23,25,26)
InChIKeyVDDNBCSMXCNGSH-UHFFFAOYSA-N
XLogP1.61
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide?
The IUPAC name of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide (CID 167079732) is 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide?
The canonical SMILES for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide is CN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCNc1ncnc2[nH]ccc12.
What is the InChIKey of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide?
The InChIKey is VDDNBCSMXCNGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O3S/c1-27(2)31(29,30)14-9(10(18)11(19)12(20)13(14)21)17(28)24-6-5-23-16-8-3-4-22-15(8)25-7-26-16/h3-4,7H,5-6H2,1-2H3,(H,24,28)(H2,22,23,25,26).
What are the key properties of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide?
2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide has a molecular weight of 460.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide is sourced from PubChem (CID 167079732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).