6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

C18H20N4O2S — CID 172906148

IUPAC6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESO=S(=O)(c1ccccc1)N1C2CC1CN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C18H20N4O2S/c23-25(24,16-4-2-1-3-5-16)22-14-8-15(22)11-21(10-14)18-9-17(13-6-7-13)19-12-20-18/h1-5,9,12-15H,6-8,10-11H2
InChIKeyJGWLSANKGGVNCG-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.01
Rot. Bonds4

About 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172906148) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172906148
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESO=S(=O)(c1ccccc1)N1C2CC1CN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C18H20N4O2S/c23-25(24,16-4-2-1-3-5-16)22-14-8-15(22)11-21(10-14)18-9-17(13-6-7-13)19-12-20-18/h1-5,9,12-15H,6-8,10-11H2
InChIKeyJGWLSANKGGVNCG-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
CID 172906372
6-(3-bromo-2-pyridinyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 175649628
1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-ol
CID 126850197
4-cyclopropyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 72717221
[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
CID 172893698
[1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434882
[1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-yl]methanamine
CID 126848081
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
4-cyclopropyl-6-[(3S)-3-phenylpiperazin-1-yl]pyrimidine
CID 97145608
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893798
(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72839820
4-cyclopropyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 138029939

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172906148) is 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is O=S(=O)(c1ccccc1)N1C2CC1CN(c1cc(C3CC3)ncn1)C2.
What is the InChIKey of 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JGWLSANKGGVNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-25(24,16-4-2-1-3-5-16)22-14-8-15(22)11-21(10-14)18-9-17(13-6-7-13)19-12-20-18/h1-5,9,12-15H,6-8,10-11H2.
What are the key properties of 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 356.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172906148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).