benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate

C25H32N2O4S — CID 59113259

IUPACbenzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(=O)OCc3ccccc3)CC21
InChIInChI=1S/C25H32N2O4S/c1-3-25(20-11-7-12-21(15-20)26-32(2,29)30)22-16-27(17-23(22)25)14-8-13-24(28)31-18-19-9-5-4-6-10-19/h4-7,9-12,15,22-23,26H,3,8,13-14,16-18H2,1-2H3
InChIKeyFQDHWMMTEQMEKS-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.79
Rot. Bonds10

About benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate

benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate (PubChem CID 59113259) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
PubChem CID59113259
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Namebenzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(=O)OCc3ccccc3)CC21
InChIInChI=1S/C25H32N2O4S/c1-3-25(20-11-7-12-21(15-20)26-32(2,29)30)22-16-27(17-23(22)25)14-8-13-24(28)31-18-19-9-5-4-6-10-19/h4-7,9-12,15,22-23,26H,3,8,13-14,16-18H2,1-2H3
InChIKeyFQDHWMMTEQMEKS-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate with MolForge

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Related Compounds

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
N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 59113227
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139888
N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide
CID 87880723
4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate
CID 87887942
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
N-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
CID 134360664
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
CID 140742796
N-[3-[(1R,5S)-3-[3-(3,3-difluoropiperidin-1-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
CID 122552775

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The IUPAC name of benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate (CID 59113259) is benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate.
What is the SMILES notation for benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The canonical SMILES for benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate is CCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(=O)OCc3ccccc3)CC21.
What is the InChIKey of benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The InChIKey is FQDHWMMTEQMEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-3-25(20-11-7-12-21(15-20)26-32(2,29)30)22-16-27(17-23(22)25)14-8-13-24(28)31-18-19-9-5-4-6-10-19/h4-7,9-12,15,22-23,26H,3,8,13-14,16-18H2,1-2H3.
What are the key properties of benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate has a molecular weight of 456.61 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate is sourced from PubChem (CID 59113259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).