4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole

C19H20N6O2S2 — CID 146079288

IUPAC4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1
InChIInChI=1S/C19H20N6O2S2/c26-29(27,17-3-1-2-15-19(17)23-28-22-15)25-9-13-7-24(8-14(13)10-25)18-6-16(12-4-5-12)20-11-21-18/h1-3,6,11-14H,4-5,7-10H2
InChIKeySETOMUOATFFQRW-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.12
Rot. Bonds4

About 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole

4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 146079288) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole
PubChem CID146079288
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1
InChIInChI=1S/C19H20N6O2S2/c26-29(27,17-3-1-2-15-19(17)23-28-22-15)25-9-13-7-24(8-14(13)10-25)18-6-16(12-4-5-12)20-11-21-18/h1-3,6,11-14H,4-5,7-10H2
InChIKeySETOMUOATFFQRW-UHFFFAOYSA-N
XLogP2.12
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 20933358
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 163339965
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline
CID 126858187
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172906148

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole (CID 146079288) is 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1.
What is the InChIKey of 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is SETOMUOATFFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c26-29(27,17-3-1-2-15-19(17)23-28-22-15)25-9-13-7-24(8-14(13)10-25)18-6-16(12-4-5-12)20-11-21-18/h1-3,6,11-14H,4-5,7-10H2.
What are the key properties of 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole?
4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 428.54 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).