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

C17H16F2N2O3S2 — CID 156602312

IUPACN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1CN2S(=O)(=O)c1cc(F)cc(F)c1)c1cccs1
InChIInChI=1S/C17H16F2N2O3S2/c18-11-5-12(19)7-14(6-11)26(23,24)21-9-10-4-13(21)8-15(10)20-17(22)16-2-1-3-25-16/h1-3,5-7,10,13,15H,4,8-9H2,(H,20,22)
InChIKeyRYNQBJSTRSOFAQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.61
Rot. Bonds4

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

N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 156602312) 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-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID156602312
Molecular FormulaC17H16F2N2O3S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1CN2S(=O)(=O)c1cc(F)cc(F)c1)c1cccs1
InChIInChI=1S/C17H16F2N2O3S2/c18-11-5-12(19)7-14(6-11)26(23,24)21-9-10-4-13(21)8-15(10)20-17(22)16-2-1-3-25-16/h1-3,5-7,10,13,15H,4,8-9H2,(H,20,22)
InChIKeyRYNQBJSTRSOFAQ-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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Related Compounds

1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 4882031
3-fluoro-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 18574881
4-fluoro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
CID 18574880
2-fluoro-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 18574879
4-[(1-Benzylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxamide
CID 20900833
N-((1-tosylpyrrolidin-2-yl)methyl)thiophene-2-carboxamide
CID 16829866
N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 16829992
2,6-difluoro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
CID 18574873
3,4-difluoro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
CID 18574889
4-[({1-[(3-Fluorophenyl)methyl]piperidin-4-yl}methyl)sulfamoyl]thiophene-2-carboxamide
CID 20937346
2-fluoro-5-(3-methylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 20967218
N-(2,6-difluorobenzyl)-2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)acetamide
CID 44015566

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 156602312) is N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is O=C(NC1CC2CC1CN2S(=O)(=O)c1cc(F)cc(F)c1)c1cccs1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is RYNQBJSTRSOFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S2/c18-11-5-12(19)7-14(6-11)26(23,24)21-9-10-4-13(21)8-15(10)20-17(22)16-2-1-3-25-16/h1-3,5-7,10,13,15H,4,8-9H2,(H,20,22).
What are the key properties of N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-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-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156602312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).