(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine

C16H24N2O2S — CID 95780734

IUPAC(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NC/C=C/c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-14-13-18(21(2,19)20)12-10-16(14)17-11-6-9-15-7-4-3-5-8-15/h3-9,14,16-17H,10-13H2,1-2H3/b9-6+/t14-,16+/m1/s1
InChIKeyLTNZIGDYZJIDGZ-NZJBMZQBSA-N
MW308.45 g/mol
LogP1.96
Rot. Bonds5

About (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine

(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine (PubChem CID 95780734) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
PubChem CID95780734
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NC/C=C/c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-14-13-18(21(2,19)20)12-10-16(14)17-11-6-9-15-7-4-3-5-8-15/h3-9,14,16-17H,10-13H2,1-2H3/b9-6+/t14-,16+/m1/s1
InChIKeyLTNZIGDYZJIDGZ-NZJBMZQBSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 97359461
1,3-dimethyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
CID 115615391
cyclopropyl-[3-methyl-4-(3-phenylprop-2-enylamino)piperidin-1-yl]methanone
CID 71927484
2-methyl-N-(3-phenylprop-2-enyl)cyclopropan-1-amine
CID 76942803
2,3-dimethyl-N-(3-phenylprop-2-enyl)cyclopentan-1-amine
CID 77050165
(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 95780727
(3S,4R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98772907
N,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 114449186
(3R,4R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 124865698
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
1-benzylsulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498856
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98768217

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine?
The IUPAC name of (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine (CID 95780734) is (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine.
What is the SMILES notation for (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine?
The canonical SMILES for (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine is C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NC/C=C/c1ccccc1.
What is the InChIKey of (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine?
The InChIKey is LTNZIGDYZJIDGZ-NZJBMZQBSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-14-13-18(21(2,19)20)12-10-16(14)17-11-6-9-15-7-4-3-5-8-15/h3-9,14,16-17H,10-13H2,1-2H3/b9-6+/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine?
(3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine has a molecular weight of 308.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-1-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine is sourced from PubChem (CID 95780734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).