N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C25H32N2O3S — CID 22139872

IUPACN-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCC3(O)Cc4ccccc4C3)CC21
InChIInChI=1S/C25H32N2O3S/c1-3-25(20-9-6-10-21(13-20)26-31(2,29)30)22-16-27(17-23(22)25)12-11-24(28)14-18-7-4-5-8-19(18)15-24/h4-10,13,22-23,26,28H,3,11-12,14-17H2,1-2H3
InChIKeyRZUCRQDCQYSVKR-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.19
Rot. Bonds7

About N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 22139872) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID22139872
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCC3(O)Cc4ccccc4C3)CC21
InChIInChI=1S/C25H32N2O3S/c1-3-25(20-9-6-10-21(13-20)26-31(2,29)30)22-16-27(17-23(22)25)12-11-24(28)14-18-7-4-5-8-19(18)15-24/h4-10,13,22-23,26,28H,3,11-12,14-17H2,1-2H3
InChIKeyRZUCRQDCQYSVKR-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 22139872) is N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCC3(O)Cc4ccccc4C3)CC21.
What is the InChIKey of N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is RZUCRQDCQYSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-3-25(20-9-6-10-21(13-20)26-31(2,29)30)22-16-27(17-23(22)25)12-11-24(28)14-18-7-4-5-8-19(18)15-24/h4-10,13,22-23,26,28H,3,11-12,14-17H2,1-2H3.
What are the key properties of N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 440.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22139872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).