N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

C17H16F2N2O3S2 — CID 156601950

IUPACN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1cccs1
InChIInChI=1S/C17H16F2N2O3S2/c18-11-6-12(19)8-13(7-11)26(23,24)21-9-10-4-14(15(21)5-10)20-17(22)16-2-1-3-25-16/h1-3,6-8,10,14-15H,4-5,9H2,(H,20,22)
InChIKeyCDDOUEUHYTUOPW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.61
Rot. Bonds4

About N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (PubChem CID 156601950) has the molecular formula C17H16F2N2O3S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
PubChem CID156601950
Molecular FormulaC17H16F2N2O3S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1cccs1
InChIInChI=1S/C17H16F2N2O3S2/c18-11-6-12(19)8-13(7-11)26(23,24)21-9-10-4-14(15(21)5-10)20-17(22)16-2-1-3-25-16/h1-3,6-8,10,14-15H,4-5,9H2,(H,20,22)
InChIKeyCDDOUEUHYTUOPW-UHFFFAOYSA-N
XLogP2.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (CID 156601950) is N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is O=C(NC1CC2CC1N(S(=O)(=O)c1cc(F)cc(F)c1)C2)c1cccs1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The InChIKey is CDDOUEUHYTUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S2/c18-11-6-12(19)8-13(7-11)26(23,24)21-9-10-4-14(15(21)5-10)20-17(22)16-2-1-3-25-16/h1-3,6-8,10,14-15H,4-5,9H2,(H,20,22).
What are the key properties of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156601950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).