N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride

C24H36ClF2N3O2S — CID 122552775

IUPACN-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCN3CCCC(F)(F)C3)C[C@@H]21.Cl
InChIInChI=1S/C24H35F2N3O2S.ClH/c1-2-24(18-6-3-7-19(14-18)27-32(30,31)20-8-9-20)21-15-29(16-22(21)24)13-5-12-28-11-4-10-23(25,26)17-28;/h3,6-7,14,20-22,27H,2,4-5,8-13,15-17H2,1H3;1H/t21-,22+,24?;
InChIKeyVOCDOOFYTQFGBZ-FFNYYASZSA-N
MW504.09 g/mol
LogP4.34
Rot. Bonds9

About N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride

N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride (PubChem CID 122552775) has the molecular formula C24H36ClF2N3O2S and a molecular weight of 504.09 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
PubChem CID122552775
Molecular FormulaC24H36ClF2N3O2S
Molecular Weight504.09 g/mol
Exact Mass503.22
IUPAC NameN-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCN3CCCC(F)(F)C3)C[C@@H]21.Cl
InChIInChI=1S/C24H35F2N3O2S.ClH/c1-2-24(18-6-3-7-19(14-18)27-32(30,31)20-8-9-20)21-15-29(16-22(21)24)13-5-12-28-11-4-10-23(25,26)17-28;/h3,6-7,14,20-22,27H,2,4-5,8-13,15-17H2,1H3;1H/t21-,22+,24?;
InChIKeyVOCDOOFYTQFGBZ-FFNYYASZSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.09
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride?
The IUPAC name of N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride (CID 122552775) is N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride is CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCN3CCCC(F)(F)C3)C[C@@H]21.Cl.
What is the InChIKey of N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride?
The InChIKey is VOCDOOFYTQFGBZ-FFNYYASZSA-N. The full InChI is InChI=1S/C24H35F2N3O2S.ClH/c1-2-24(18-6-3-7-19(14-18)27-32(30,31)20-8-9-20)21-15-29(16-22(21)24)13-5-12-28-11-4-10-23(25,26)17-28;/h3,6-7,14,20-22,27H,2,4-5,8-13,15-17H2,1H3;1H/t21-,22+,24?;.
What are the key properties of N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride?
N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride has a molecular weight of 504.09 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride is sourced from PubChem (CID 122552775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).