3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide

C16H19F2NO4S — CID 167874166

IUPAC3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1cccc(CS(=O)(=O)NC(=O)C23CC(CC(F)F)(C2)C3)c1
InChIInChI=1S/C16H19F2NO4S/c1-23-12-4-2-3-11(5-12)7-24(21,22)19-14(20)16-8-15(9-16,10-16)6-13(17)18/h2-5,13H,6-10H2,1H3,(H,19,20)
InChIKeyGMXZOHUTXXRMKN-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.47
Rot. Bonds7

About 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide

3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 167874166) has the molecular formula C16H19F2NO4S and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID167874166
Molecular FormulaC16H19F2NO4S
Molecular Weight359.39 g/mol
Exact Mass359.10
IUPAC Name3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1cccc(CS(=O)(=O)NC(=O)C23CC(CC(F)F)(C2)C3)c1
InChIInChI=1S/C16H19F2NO4S/c1-23-12-4-2-3-11(5-12)7-24(21,22)19-14(20)16-8-15(9-16,10-16)6-13(17)18/h2-5,13H,6-10H2,1H3,(H,19,20)
InChIKeyGMXZOHUTXXRMKN-UHFFFAOYSA-N
XLogP2.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 167874166) is 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide is COc1cccc(CS(=O)(=O)NC(=O)C23CC(CC(F)F)(C2)C3)c1.
What is the InChIKey of 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is GMXZOHUTXXRMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4S/c1-23-12-4-2-3-11(5-12)7-24(21,22)19-14(20)16-8-15(9-16,10-16)6-13(17)18/h2-5,13H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-N-[(3-methoxyphenyl)methylsulfonyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 167874166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).