(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

C14H21N3O3S — CID 94027968

IUPAC(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-12(21(2,19)20)14(18)17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyJYHOMMWOFULZGZ-LBPRGKRZSA-N
MW311.41 g/mol
LogP0.16
Rot. Bonds4

About (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 94027968) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID94027968
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-12(21(2,19)20)14(18)17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyJYHOMMWOFULZGZ-LBPRGKRZSA-N
XLogP0.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 103515239
5-amino-2-methyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-1-one
CID 104684308
3-amino-4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanamide
CID 60938311
1-[(2R)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-one
CID 95302662
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
N-(4-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 17149179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (CID 94027968) is (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is JYHOMMWOFULZGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12(21(2,19)20)14(18)17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 311.41 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 94027968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).