N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide

C15H30N4O2S — CID 68633390

IUPACN-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(CCN2[C@@H]3CC[C@H]2CC(N)C3)C1
InChIInChI=1S/C15H30N4O2S/c1-22(20,21)17-13-3-2-6-18(11-13)7-8-19-14-4-5-15(19)10-12(16)9-14/h12-15,17H,2-11,16H2,1H3/t12?,13-,14-,15+/m1/s1
InChIKeyDLBUEKWIVLMSSK-NUDNTCICSA-N
MW330.50 g/mol
LogP-0.05
Rot. Bonds5

About N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide

N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 68633390) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide
PubChem CID68633390
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC NameN-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(CCN2[C@@H]3CC[C@H]2CC(N)C3)C1
InChIInChI=1S/C15H30N4O2S/c1-22(20,21)17-13-3-2-6-18(11-13)7-8-19-14-4-5-15(19)10-12(16)9-14/h12-15,17H,2-11,16H2,1H3/t12?,13-,14-,15+/m1/s1
InChIKeyDLBUEKWIVLMSSK-NUDNTCICSA-N
XLogP-0.05
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 75431194
8-(Methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 53408520
8-Methanesulfonyl-8-azabicyclo[3.2.1]octan-3-amine hydrochloride
CID 54594792
1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine
CID 59367722
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine
CID 66754979
(S)-1-(1-Methylpiperidin-4-yl)-4-(3-(pyrrolidin-2-yl)propylsulfonyl)piperazine hydrochloride
CID 66755244
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine;hydrochloride
CID 66755245
(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 68633516
4-(4-Methylsulfonylpiperazin-1-yl)piperidin-3-amine
CID 140652133
N-[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 156456023
1-[(2S)-1-methylpiperidin-2-yl]propan-2-amine;(2S)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 161446641
(1S,5R)-8-[3-(4-methylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octane
CID 173549300

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide (CID 68633390) is N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCN(CCN2[C@@H]3CC[C@H]2CC(N)C3)C1.
What is the InChIKey of N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is DLBUEKWIVLMSSK-NUDNTCICSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-22(20,21)17-13-3-2-6-18(11-13)7-8-19-14-4-5-15(19)10-12(16)9-14/h12-15,17H,2-11,16H2,1H3/t12?,13-,14-,15+/m1/s1.
What are the key properties of N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide?
N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 330.50 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 68633390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).