4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

C21H31N3O4S — CID 133138526

IUPAC4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CCC[C@@H]3C4)c2)CC1
InChIInChI=1S/C21H31N3O4S/c1-22(2)29(26,27)23-11-9-19(10-12-23)28-20-8-4-6-17(14-20)21(25)24-15-16-5-3-7-18(24)13-16/h4,6,8,14,16,18-19H,3,5,7,9-13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyOPTIDMLARBOMQR-FUHWJXTLSA-N
MW421.56 g/mol
LogP2.35
Rot. Bonds5

About 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 133138526) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID133138526
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CCC[C@@H]3C4)c2)CC1
InChIInChI=1S/C21H31N3O4S/c1-22(2)29(26,27)23-11-9-19(10-12-23)28-20-8-4-6-17(14-20)21(25)24-15-16-5-3-7-18(24)13-16/h4,6,8,14,16,18-19H,3,5,7,9-13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyOPTIDMLARBOMQR-FUHWJXTLSA-N
XLogP2.35
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide with MolForge

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Related Compounds

[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
CID 45172491
N-(cyclopropylmethyl)-3-[1-(dimethylsulfamoyl)piperidin-4-yl]oxybenzamide
CID 72853080
3-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 42393600
3-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 72935386
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone
CID 42512088
6-azabicyclo[3.2.1]octan-6-yl(pyridin-3-yl)methanone
CID 117050693
N-cyclobutyl-4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxybenzamide
CID 72916418
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
N-(cyclopropylmethyl)-4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxybenzamide
CID 72854361
2-azabicyclo[2.2.1]heptan-2-yl-[3-(1,3-thiazol-2-yloxy)phenyl]methanone
CID 71875080

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide (CID 133138526) is 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CCC[C@@H]3C4)c2)CC1.
What is the InChIKey of 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is OPTIDMLARBOMQR-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-22(2)29(26,27)23-11-9-19(10-12-23)28-20-8-4-6-17(14-20)21(25)24-15-16-5-3-7-18(24)13-16/h4,6,8,14,16,18-19H,3,5,7,9-13,15H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide?
4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 421.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 133138526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).