N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

C26H30F2N2O3S — CID 118102431

IUPACN-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4cc(F)c(F)cc4C3)C[C@@H]21
InChIInChI=1S/C26H30F2N2O3S/c1-2-26(18-4-3-5-19(10-18)29-34(32,33)20-6-7-20)21-13-30(14-22(21)26)15-25(31)11-16-8-23(27)24(28)9-17(16)12-25/h3-5,8-10,20-22,29,31H,2,6-7,11-15H2,1H3/t21-,22+,26?
InChIKeyRMHOOQQRCHQDNA-KMXBQNHCSA-N
MW488.60 g/mol
LogP3.61
Rot. Bonds7

About N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 118102431) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID118102431
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC NameN-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4cc(F)c(F)cc4C3)C[C@@H]21
InChIInChI=1S/C26H30F2N2O3S/c1-2-26(18-4-3-5-19(10-18)29-34(32,33)20-6-7-20)21-13-30(14-22(21)26)15-25(31)11-16-8-23(27)24(28)9-17(16)12-25/h3-5,8-10,20-22,29,31H,2,6-7,11-15H2,1H3/t21-,22+,26?
InChIKeyRMHOOQQRCHQDNA-KMXBQNHCSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 118102431) is N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4cc(F)c(F)cc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is RMHOOQQRCHQDNA-KMXBQNHCSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-2-26(18-4-3-5-19(10-18)29-34(32,33)20-6-7-20)21-13-30(14-22(21)26)15-25(31)11-16-8-23(27)24(28)9-17(16)12-25/h3-5,8-10,20-22,29,31H,2,6-7,11-15H2,1H3/t21-,22+,26?.
What are the key properties of N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 488.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-3-[(5,6-difluoro-2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 118102431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).