(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

C13H21N3O2S — CID 95780727

IUPAC(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccnc1
InChIInChI=1S/C13H21N3O2S/c1-11-10-16(19(2,17)18)7-5-13(11)15-9-12-4-3-6-14-8-12/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyGDQUEWICGRBEGU-AAEUAGOBSA-N
MW283.40 g/mol
LogP0.84
Rot. Bonds4

About (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine (PubChem CID 95780727) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
PubChem CID95780727
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccnc1
InChIInChI=1S/C13H21N3O2S/c1-11-10-16(19(2,17)18)7-5-13(11)15-9-12-4-3-6-14-8-12/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyGDQUEWICGRBEGU-AAEUAGOBSA-N
XLogP0.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98772907
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
(3R,4R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 124865698
(3R,4S)-3-methyl-1-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 95780808
2-methylsulfonyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 75384290
(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 95780700
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98768217
(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
CID 95780734
N-(pyridin-3-ylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752244
(3aS,6aR)-2-methyl-N-(pyridin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 167843392
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The IUPAC name of (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine (CID 95780727) is (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine is C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccnc1.
What is the InChIKey of (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The InChIKey is GDQUEWICGRBEGU-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-11-10-16(19(2,17)18)7-5-13(11)15-9-12-4-3-6-14-8-12/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine?
(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine has a molecular weight of 283.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 95780727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).