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

C28H36N2O3S — CID 118102421

IUPACN-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCOC1(CN2C[C@@H]3[C@H](C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)Cc2ccccc2C1
InChIInChI=1S/C28H36N2O3S/c1-3-28(22-10-7-11-23(14-22)29-34(31,32)24-12-13-24)25-17-30(18-26(25)28)19-27(33-4-2)15-20-8-5-6-9-21(20)16-27/h5-11,14,24-26,29H,3-4,12-13,15-19H2,1-2H3/t25-,26+,28?
InChIKeyFMGINEAUTNUJBO-XFAILSGYSA-N
MW480.67 g/mol
LogP4.37
Rot. Bonds9

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

N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 118102421) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID118102421
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC NameN-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCOC1(CN2C[C@@H]3[C@H](C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)Cc2ccccc2C1
InChIInChI=1S/C28H36N2O3S/c1-3-28(22-10-7-11-23(14-22)29-34(31,32)24-12-13-24)25-17-30(18-26(25)28)19-27(33-4-2)15-20-8-5-6-9-21(20)16-27/h5-11,14,24-26,29H,3-4,12-13,15-19H2,1-2H3/t25-,26+,28?
InChIKeyFMGINEAUTNUJBO-XFAILSGYSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.37
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-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 118102421) is N-[3-[(1R,5S)-3-[(2-ethoxy-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-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCOC1(CN2C[C@@H]3[C@H](C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)Cc2ccccc2C1.
What is the InChIKey of N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is FMGINEAUTNUJBO-XFAILSGYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-3-28(22-10-7-11-23(14-22)29-34(31,32)24-12-13-24)25-17-30(18-26(25)28)19-27(33-4-2)15-20-8-5-6-9-21(20)16-27/h5-11,14,24-26,29H,3-4,12-13,15-19H2,1-2H3/t25-,26+,28?.
What are the key properties of N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-3-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 480.67 g/mol, XLogP of 4.37, 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-[(2-ethoxy-1,3-dihydroinden-2-yl)methyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 118102421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).