6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

C17H20N4O3S — CID 172893798

IUPAC6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C17H20N4O3S/c1-12-18-8-7-17(19-12)20-10-13-9-14(11-20)21(13)25(22,23)16-5-3-15(24-2)4-6-16/h3-8,13-14H,9-11H2,1-2H3
InChIKeyRREJNVOEAOFAII-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.45
Rot. Bonds4

About 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172893798) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172893798
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C17H20N4O3S/c1-12-18-8-7-17(19-12)20-10-13-9-14(11-20)21(13)25(22,23)16-5-3-15(24-2)4-6-16/h3-8,13-14H,9-11H2,1-2H3
InChIKeyRREJNVOEAOFAII-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
CID 172906630
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 172882737
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 122141943
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 175651446
6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172906148
3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
CID 172906372
(2R)-2-[(4-methoxyphenyl)methyl]-4-(2-methylpyrimidin-4-yl)morpholine
CID 124990787
1-[1-(2-methylpyrimidin-4-yl)azetidin-3-yl]imidazolidin-2-one
CID 136543148
5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
CID 172903864

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172893798) is 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(S(=O)(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is RREJNVOEAOFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-18-8-7-17(19-12)20-10-13-9-14(11-20)21(13)25(22,23)16-5-3-15(24-2)4-6-16/h3-8,13-14H,9-11H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 360.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172893798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).