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

C26H31FN2O3S — CID 118102426

IUPACN-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(F)cc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H31FN2O3S/c1-2-26(19-9-20(27)11-21(10-19)28-33(31,32)22-7-8-22)23-14-29(15-24(23)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-6,9-11,22-24,28,30H,2,7-8,12-16H2,1H3/t23-,24+,26?
InChIKeyRPWNUNCQVDSGPZ-MAOIWGCQSA-N
MW470.61 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide (PubChem CID 118102426) has the molecular formula C26H31FN2O3S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide
PubChem CID118102426
Molecular FormulaC26H31FN2O3S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC NameN-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(F)cc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H31FN2O3S/c1-2-26(19-9-20(27)11-21(10-19)28-33(31,32)22-7-8-22)23-14-29(15-24(23)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-6,9-11,22-24,28,30H,2,7-8,12-16H2,1H3/t23-,24+,26?
InChIKeyRPWNUNCQVDSGPZ-MAOIWGCQSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.47
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)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide (CID 118102426) is N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide is CCC1(c2cc(F)cc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide?
The InChIKey is RPWNUNCQVDSGPZ-MAOIWGCQSA-N. The full InChI is InChI=1S/C26H31FN2O3S/c1-2-26(19-9-20(27)11-21(10-19)28-33(31,32)22-7-8-22)23-14-29(15-24(23)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-6,9-11,22-24,28,30H,2,7-8,12-16H2,1H3/t23-,24+,26?.
What are the key properties of N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 470.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 118102426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).