4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine

C19H23N7O3S2 — CID 122333702

IUPAC4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1
InChIInChI=1S/C19H23N7O3S2/c1-14-13-17(24-9-11-29-12-10-24)21-19(20-14)25-5-7-26(8-6-25)31(27,28)16-4-2-3-15-18(16)23-30-22-15/h2-4,13H,5-12H2,1H3
InChIKeyNJQDRTYZKVFVGF-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.14
Rot. Bonds4

About 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine

4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine (PubChem CID 122333702) has the molecular formula C19H23N7O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
PubChem CID122333702
Molecular FormulaC19H23N7O3S2
Molecular Weight461.57 g/mol
Exact Mass461.13
IUPAC Name4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1
InChIInChI=1S/C19H23N7O3S2/c1-14-13-17(24-9-11-29-12-10-24)21-19(20-14)25-5-7-26(8-6-25)31(27,28)16-4-2-3-15-18(16)23-30-22-15/h2-4,13H,5-12H2,1H3
InChIKeyNJQDRTYZKVFVGF-UHFFFAOYSA-N
XLogP1.14
TPSA104.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 44826823
4-[4-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 122340159
4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 50947561
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 122357003
4-[2-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27475852
4-[2-(4-ethylsulfonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]morpholine
CID 27656202
4-[4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 50945868
4-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27477893
1-[3-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122340119
4-[2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333647
4-[6-methyl-2-[4-(4-phenoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 27477978
N,N-dimethyl-4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-sulfonamide
CID 50947311

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine (CID 122333702) is 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine is Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1.
What is the InChIKey of 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine?
The InChIKey is NJQDRTYZKVFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S2/c1-14-13-17(24-9-11-29-12-10-24)21-19(20-14)25-5-7-26(8-6-25)31(27,28)16-4-2-3-15-18(16)23-30-22-15/h2-4,13H,5-12H2,1H3.
What are the key properties of 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine?
4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine has a molecular weight of 461.57 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 122333702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).