N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide

C24H34F3N3O2S — CID 122552751

IUPACN-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CCCC3CC(F)(F)CCN3)C[C@@H]21
InChIInChI=1S/C24H34F3N3O2S/c1-2-24(19-12-16(5-8-22(19)25)29-33(31,32)18-6-7-18)20-14-30(15-21(20)24)11-3-4-17-13-23(26,27)9-10-28-17/h5,8,12,17-18,20-21,28-29H,2-4,6-7,9-11,13-15H2,1H3/t17?,20-,21+,24?
InChIKeyPVKZVGPLIBZAJH-PBUUSQBDSA-N
MW485.62 g/mol
LogP4.11
Rot. Bonds9

About N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide

N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide (PubChem CID 122552751) has the molecular formula C24H34F3N3O2S and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
PubChem CID122552751
Molecular FormulaC24H34F3N3O2S
Molecular Weight485.62 g/mol
Exact Mass485.23
IUPAC NameN-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CCCC3CC(F)(F)CCN3)C[C@@H]21
InChIInChI=1S/C24H34F3N3O2S/c1-2-24(19-12-16(5-8-22(19)25)29-33(31,32)18-6-7-18)20-14-30(15-21(20)24)11-3-4-17-13-23(26,27)9-10-28-17/h5,8,12,17-18,20-21,28-29H,2-4,6-7,9-11,13-15H2,1H3/t17?,20-,21+,24?
InChIKeyPVKZVGPLIBZAJH-PBUUSQBDSA-N
XLogP4.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide (CID 122552751) is N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide is CCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CCCC3CC(F)(F)CCN3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The InChIKey is PVKZVGPLIBZAJH-PBUUSQBDSA-N. The full InChI is InChI=1S/C24H34F3N3O2S/c1-2-24(19-12-16(5-8-22(19)25)29-33(31,32)18-6-7-18)20-14-30(15-21(20)24)11-3-4-17-13-23(26,27)9-10-28-17/h5,8,12,17-18,20-21,28-29H,2-4,6-7,9-11,13-15H2,1H3/t17?,20-,21+,24?.
What are the key properties of N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 485.62 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-[3-(4,4-difluoropiperidin-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 122552751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).