4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine

C17H19N3O4S — CID 128777201

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine
SMILESO=S(=O)(c1cccc2c1OCCO2)N1CCC(c2ccncn2)CC1
InChIInChI=1S/C17H19N3O4S/c21-25(22,16-3-1-2-15-17(16)24-11-10-23-15)20-8-5-13(6-9-20)14-4-7-18-12-19-14/h1-4,7,12-13H,5-6,8-11H2
InChIKeyHUQGZSJIAJFHSR-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.82
Rot. Bonds3

About 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine

4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine (PubChem CID 128777201) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine
PubChem CID128777201
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine
SMILESO=S(=O)(c1cccc2c1OCCO2)N1CCC(c2ccncn2)CC1
InChIInChI=1S/C17H19N3O4S/c21-25(22,16-3-1-2-15-17(16)24-11-10-23-15)20-8-5-13(6-9-20)14-4-7-18-12-19-14/h1-4,7,12-13H,5-6,8-11H2
InChIKeyHUQGZSJIAJFHSR-UHFFFAOYSA-N
XLogP1.82
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 119961717
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 125017528
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 127958484
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138808703
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1,9-diazaspiro[4.5]decan-10-one
CID 163311194
[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine
CID 119988844
[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
CID 129004172
1-[1-(1,3-benzodioxol-4-ylsulfonyl)piperidin-4-yl]-4-methylpiperidine
CID 138628016
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911620
4-pyridin-2-ylpiperidine-1-sulfonamide
CID 91607486
4-[1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidin-3-yl]pyridine
CID 126841087
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine (CID 128777201) is 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine is O=S(=O)(c1cccc2c1OCCO2)N1CCC(c2ccncn2)CC1.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine?
The InChIKey is HUQGZSJIAJFHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-25(22,16-3-1-2-15-17(16)24-11-10-23-15)20-8-5-13(6-9-20)14-4-7-18-12-19-14/h1-4,7,12-13H,5-6,8-11H2.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine?
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine has a molecular weight of 361.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine is sourced from PubChem (CID 128777201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).