5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

C16H19ClN4O4S — CID 120776788

IUPAC5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H19ClN4O4S/c1-19-10-14(15(22)20(2)16(19)23)26(24,25)21-7-6-18-9-13(21)11-4-3-5-12(17)8-11/h3-5,8,10,13,18H,6-7,9H2,1-2H3
InChIKeyXXYGYJDMWCUNEY-UHFFFAOYSA-N
MW398.87 g/mol
LogP0.07
Rot. Bonds3

About 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 120776788) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
PubChem CID120776788
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H19ClN4O4S/c1-19-10-14(15(22)20(2)16(19)23)26(24,25)21-7-6-18-9-13(21)11-4-3-5-12(17)8-11/h3-5,8,10,13,18H,6-7,9H2,1-2H3
InChIKeyXXYGYJDMWCUNEY-UHFFFAOYSA-N
XLogP0.07
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-2-(3-chlorophenyl)piperazine
CID 120776858
2-(3-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
2-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)sulfonylpiperazine
CID 120776752
2-(3-chlorophenyl)-N,N-diethylpiperazine-1-sulfonamide
CID 120776944
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 120776924
5-chloro-3-[2-(3-chlorophenyl)piperazin-1-yl]sulfonylpyridin-2-amine;hydrochloride
CID 120776773
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 120776793
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
CID 120776778
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
2-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 120876916
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120777003

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (CID 120776788) is 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XXYGYJDMWCUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-19-10-14(15(22)20(2)16(19)23)26(24,25)21-7-6-18-9-13(21)11-4-3-5-12(17)8-11/h3-5,8,10,13,18H,6-7,9H2,1-2H3.
What are the key properties of 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 398.87 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 120776788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).