(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H25N5O4S — CID 4853511

IUPAC(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25N5O4S/c1-16-3-4-17(30(27,28)25-11-13-29-14-12-25)15-18(16)19(26)23-7-9-24(10-8-23)20-21-5-2-6-22-20/h2-6,15H,7-14H2,1H3
InChIKeyLUFFYAUAQOTMCP-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.77
Rot. Bonds4

About (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 4853511) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID4853511
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25N5O4S/c1-16-3-4-17(30(27,28)25-11-13-29-14-12-25)15-18(16)19(26)23-7-9-24(10-8-23)20-21-5-2-6-22-20/h2-6,15H,7-14H2,1H3
InChIKeyLUFFYAUAQOTMCP-UHFFFAOYSA-N
XLogP0.77
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ipsapirone
CID 56971
Revospirone
CID 72024
[1-(Naphthalene-2-sulfonyl)-piperidin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
CID 649950
N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-4-(morpholinosulfonyl)benzamide
CID 2147302
N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2343643
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4155211
N-phenyl-N-prop-2-enyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4636977
[4-[5-(4-Methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]-phenylmethanone
CID 4839869
1,1-Dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
CID 155534575
1,1-Dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one
CID 164619936
(2-Methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 4967592
Ipsapirone Hydrochloride
CID 71187

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 4853511) is (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LUFFYAUAQOTMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-16-3-4-17(30(27,28)25-11-13-29-14-12-25)15-18(16)19(26)23-7-9-24(10-8-23)20-21-5-2-6-22-20/h2-6,15H,7-14H2,1H3.
What are the key properties of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 431.52 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 4853511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).