N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide

C15H29N3O3S — CID 166254757

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)NCC1CN2CCC1CC2
InChIInChI=1S/C15H29N3O3S/c1-15(2,3)13(17-22(4,20)21)14(19)16-9-12-10-18-7-5-11(12)6-8-18/h11-13,17H,5-10H2,1-4H3,(H,16,19)
InChIKeyIPMPBFCHGFVDGN-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.41
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide

N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide (PubChem CID 166254757) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide
PubChem CID166254757
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)NCC1CN2CCC1CC2
InChIInChI=1S/C15H29N3O3S/c1-15(2,3)13(17-22(4,20)21)14(19)16-9-12-10-18-7-5-11(12)6-8-18/h11-13,17H,5-10H2,1-4H3,(H,16,19)
InChIKeyIPMPBFCHGFVDGN-UHFFFAOYSA-N
XLogP0.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-N-cyclopentyl-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069973
(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 99815800
4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid
CID 120512065
2-[1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]piperidin-4-yl]acetic acid
CID 120515338
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethyl]carbamate
CID 83985971
4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
CID 83985982
N-[(2S)-1-[(3R)-3-methoxypiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]methanesulfonamide
CID 97325419
(2R)-2-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]propanoic acid
CID 120526882
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride
CID 71550960
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide
CID 136561145
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
CID 164636773

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide (CID 166254757) is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide is CC(C)(C)C(NS(C)(=O)=O)C(=O)NCC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The InChIKey is IPMPBFCHGFVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-15(2,3)13(17-22(4,20)21)14(19)16-9-12-10-18-7-5-11(12)6-8-18/h11-13,17H,5-10H2,1-4H3,(H,16,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide?
N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide has a molecular weight of 331.48 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-(methanesulfonamido)-3,3-dimethylbutanamide is sourced from PubChem (CID 166254757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).