[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

C21H21ClN4O4S2 — CID 55549936

IUPAC[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-14-18(20(31-2)24-19(23-14)17-7-4-12-30-17)21(27)25-8-10-26(11-9-25)32(28,29)16-6-3-5-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyVKHUTIBGXNDAEG-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.57
Rot. Bonds5

About [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (PubChem CID 55549936) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
PubChem CID55549936
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-14-18(20(31-2)24-19(23-14)17-7-4-12-30-17)21(27)25-8-10-26(11-9-25)32(28,29)16-6-3-5-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyVKHUTIBGXNDAEG-UHFFFAOYSA-N
XLogP3.57
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55550722
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844700
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55807755
[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 99813417
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 17459924
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55883003
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 27562409
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 24665275
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
CID 26905522
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31852143
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 47023322
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 8639300

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (CID 55549936) is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The InChIKey is VKHUTIBGXNDAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-14-18(20(31-2)24-19(23-14)17-7-4-12-30-17)21(27)25-8-10-26(11-9-25)32(28,29)16-6-3-5-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone has a molecular weight of 493.01 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is sourced from PubChem (CID 55549936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).