N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid

C42H52N6O7S2 — CID 161192220

IUPACN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)CCc3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.O=C(O)CCc1ccccn1
InChIInChI=1S/C21H25N3O3S.C13H18N2O2S.C8H9NO2/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;10-8(11)5-4-7-3-1-2-6-9-7/h3-8,11-12,18-19,23H,9-10,13-14H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3,6H,4-5H2,(H,10,11)
InChIKeyUTWIIXPSBVXDPK-UHFFFAOYSA-N
MW817.05 g/mol
LogP4.70
Rot. Bonds12

About N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid

N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid (PubChem CID 161192220) has the molecular formula C42H52N6O7S2 and a molecular weight of 817.05 g/mol. Its IUPAC name is N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound NameN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid
PubChem CID161192220
Molecular FormulaC42H52N6O7S2
Molecular Weight817.05 g/mol
Exact Mass816.33
IUPAC NameN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)CCc3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.O=C(O)CCc1ccccn1
InChIInChI=1S/C21H25N3O3S.C13H18N2O2S.C8H9NO2/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;10-8(11)5-4-7-3-1-2-6-9-7/h3-8,11-12,18-19,23H,9-10,13-14H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3,6H,4-5H2,(H,10,11)
InChIKeyUTWIIXPSBVXDPK-UHFFFAOYSA-N
XLogP4.70
TPSA187.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.05
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid?
The IUPAC name of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid (CID 161192220) is N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid?
The canonical SMILES for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)CCc3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.O=C(O)CCc1ccccn1.
What is the InChIKey of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid?
The InChIKey is UTWIIXPSBVXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.C13H18N2O2S.C8H9NO2/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;10-8(11)5-4-7-3-1-2-6-9-7/h3-8,11-12,18-19,23H,9-10,13-14H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3,6H,4-5H2,(H,10,11).
What are the key properties of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid?
N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid has a molecular weight of 817.05 g/mol, XLogP of 4.70, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 161192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).