[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate

C24H30N2O4S — CID 87888300

IUPAC[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate
SMILESCC(=O)ON(c1cccc(C2(C)C3CN(CCCc4ccccc4)CC32)c1)S(C)(=O)=O
InChIInChI=1S/C24H30N2O4S/c1-18(27)30-26(31(3,28)29)21-13-7-12-20(15-21)24(2)22-16-25(17-23(22)24)14-8-11-19-9-5-4-6-10-19/h4-7,9-10,12-13,15,22-23H,8,11,14,16-17H2,1-3H3
InChIKeyZVHKIYDVBZHOOF-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.38
Rot. Bonds8

About [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate

[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate (PubChem CID 87888300) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate.

Molecular Properties

Compound Name[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate
PubChem CID87888300
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate
SMILESCC(=O)ON(c1cccc(C2(C)C3CN(CCCc4ccccc4)CC32)c1)S(C)(=O)=O
InChIInChI=1S/C24H30N2O4S/c1-18(27)30-26(31(3,28)29)21-13-7-12-20(15-21)24(2)22-16-25(17-23(22)24)14-8-11-19-9-5-4-6-10-19/h4-7,9-10,12-13,15,22-23H,8,11,14,16-17H2,1-3H3
InChIKeyZVHKIYDVBZHOOF-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline
CID 59898046
N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene
CID 159351782
(3R,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 133113656
lithium;alumane;hydride;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 162175020
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
9-methyl-7-(3-phenylpropyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
CID 57036225
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564

Frequently Asked Questions

What is the IUPAC name of [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate?
The IUPAC name of [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate (CID 87888300) is [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate.
What is the SMILES notation for [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate?
The canonical SMILES for [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate is CC(=O)ON(c1cccc(C2(C)C3CN(CCCc4ccccc4)CC32)c1)S(C)(=O)=O.
What is the InChIKey of [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate?
The InChIKey is ZVHKIYDVBZHOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18(27)30-26(31(3,28)29)21-13-7-12-20(15-21)24(2)22-16-25(17-23(22)24)14-8-11-19-9-5-4-6-10-19/h4-7,9-10,12-13,15,22-23H,8,11,14,16-17H2,1-3H3.
What are the key properties of [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate?
[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate has a molecular weight of 442.58 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate is sourced from PubChem (CID 87888300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).