(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one

C16H21NO4S — CID 94029523

IUPAC(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCOc1ccc(C2=CCN(C(=O)[C@H](C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H21NO4S/c1-12(22(3,19)20)16(18)17-10-8-14(9-11-17)13-4-6-15(21-2)7-5-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyPDORVRHFMJWACY-LBPRGKRZSA-N
MW323.41 g/mol
LogP1.74
Rot. Bonds4

About (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one

(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 94029523) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID94029523
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCOc1ccc(C2=CCN(C(=O)[C@H](C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H21NO4S/c1-12(22(3,19)20)16(18)17-10-8-14(9-11-17)13-4-6-15(21-2)7-5-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyPDORVRHFMJWACY-LBPRGKRZSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
N-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]methanesulfonamide
CID 51083095
1-[4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]ethanone
CID 56813543
(2R)-2-(4-methylphenoxy)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 42280733
2-methyl-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 17451041
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 25097680
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 56795699
(4R)-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methylpiperidin-2-one
CID 94208887
N-[(2R)-1-imidazol-1-ylpropan-2-yl]-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 94122847
(4S)-1-cyclopropyl-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 94208971
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one (CID 94029523) is (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one is COc1ccc(C2=CCN(C(=O)[C@H](C)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is PDORVRHFMJWACY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12(22(3,19)20)16(18)17-10-8-14(9-11-17)13-4-6-15(21-2)7-5-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one?
(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 323.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 94029523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).