(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride

C13H19ClN4O3S — CID 167450297

IUPAC(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESCCS(=O)(=O)c1cnc(N2C[C@@H](C)N(C(=O)Cl)[C@@H](C)C2)nc1
InChIInChI=1S/C13H19ClN4O3S/c1-4-22(20,21)11-5-15-13(16-6-11)17-7-9(2)18(12(14)19)10(3)8-17/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+
InChIKeyJEGIBOFVHYDXKG-AOOOYVTPSA-N
MW346.84 g/mol
LogP1.53
Rot. Bonds3

About (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride

(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (PubChem CID 167450297) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
PubChem CID167450297
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESCCS(=O)(=O)c1cnc(N2C[C@@H](C)N(C(=O)Cl)[C@@H](C)C2)nc1
InChIInChI=1S/C13H19ClN4O3S/c1-4-22(20,21)11-5-15-13(16-6-11)17-7-9(2)18(12(14)19)10(3)8-17/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+
InChIKeyJEGIBOFVHYDXKG-AOOOYVTPSA-N
XLogP1.53
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 166071509
4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 175337215
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154808
(2S,6R)-4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170155927
(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 170155745
ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate
CID 134552969
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
(2R,6R)-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166704686
2-[2-(4-ethyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]acetic acid
CID 175262495
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The IUPAC name of (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (CID 167450297) is (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.
What is the SMILES notation for (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The canonical SMILES for (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is CCS(=O)(=O)c1cnc(N2C[C@@H](C)N(C(=O)Cl)[C@@H](C)C2)nc1.
What is the InChIKey of (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The InChIKey is JEGIBOFVHYDXKG-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c1-4-22(20,21)11-5-15-13(16-6-11)17-7-9(2)18(12(14)19)10(3)8-17/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+.
What are the key properties of (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride has a molecular weight of 346.84 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 167450297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).