2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide

C20H26N6O4S — CID 122343959

IUPAC2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)cc1C(N)=O
InChIInChI=1S/C20H26N6O4S/c1-30-17-5-4-15(14-16(17)19(21)27)31(28,29)26-12-10-24(11-13-26)18-6-7-22-20(23-18)25-8-2-3-9-25/h4-7,14H,2-3,8-13H2,1H3,(H2,21,27)
InChIKeyGKNCOILDVOGKCY-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.70
Rot. Bonds6

About 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide

2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 122343959) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide
PubChem CID122343959
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)cc1C(N)=O
InChIInChI=1S/C20H26N6O4S/c1-30-17-5-4-15(14-16(17)19(21)27)31(28,29)26-12-10-24(11-13-26)18-6-7-22-20(23-18)25-8-2-3-9-25/h4-7,14H,2-3,8-13H2,1H3,(H2,21,27)
InChIKeyGKNCOILDVOGKCY-UHFFFAOYSA-N
XLogP0.70
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzamide
CID 122339159
2-methoxy-5-(4-methylsulfonylpiperazin-1-yl)sulfonylbenzamide
CID 171134280
2-methoxy-5-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylbenzamide
CID 122346049
5-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonyl-2-methoxybenzamide
CID 122340441
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
5-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methoxybenzamide
CID 122350947
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
2-piperidin-1-yl-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122344254
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
2-pyrrolidin-1-yl-4-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921428
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide (CID 122343959) is 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is GKNCOILDVOGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-30-17-5-4-15(14-16(17)19(21)27)31(28,29)26-12-10-24(11-13-26)18-6-7-22-20(23-18)25-8-2-3-9-25/h4-7,14H,2-3,8-13H2,1H3,(H2,21,27).
What are the key properties of 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide?
2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 446.53 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 122343959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).